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CAS No. : | 56752-35-3 | MDL No. : | MFCD16658916 |
Formula : | C20H10Br2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IPLAQSRFBRURHW-UHFFFAOYSA-N |
M.W : | 410.10 | Pubchem ID : | 11825735 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 20 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 103.05 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.74 cm/s |
Log Po/w (iLOGP) : | 3.5 |
Log Po/w (XLOGP3) : | 7.13 |
Log Po/w (WLOGP) : | 7.26 |
Log Po/w (MLOGP) : | 6.6 |
Log Po/w (SILICOS-IT) : | 7.09 |
Consensus Log Po/w : | 6.32 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -7.55 |
Solubility : | 0.0000116 mg/ml ; 0.0000000284 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.95 |
Solubility : | 0.000046 mg/ml ; 0.000000112 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -9.88 |
Solubility : | 0.0000000547 mg/ml ; 0.0000000001 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 29% 2: 23% | With bromine In benzene at 40℃; Inert atmosphere; | |
With bromine | ||
With bromine In benzene at 35℃; for 1.16667h; Inert atmosphere; Overall yield = 26 %; Overall yield = 2.1 g; | 3,9-dibromoperylene: Following a modified literature procedure, perylene (5.90 g, 23.4 mmol, 1 equiv) was dissolved in 900 mL benzene in a 2 L flask equipped with a base trap at 80 °C. The mixture was allowed to cool to 35 °C (note-some perylene precipitated out of solution) and Br2 (17.3 g, 109 mmol, 4.7 equiv) was added dropwise over 10 min and the reaction was stirred at 35 °C for 1 h then cooled to room temperature. The precipitate was filtered and recrystallized 4× in 5/3 aniline/toluene then washed with acetone affording an orange solid (2.1 g, 26%) 1H NMR (600 MHz, CDCl3) δ 8.24-8.21 (m, 2H), 8.12 (dd, J=8.4, 0.9 Hz, 2H), 8.03 (d, J=8.1 Hz, 2H), 7.78 (d, J=8.1 Hz, 2H), 7.59 (dd, J=8.4, 7.5 Hz, 2H). 13C NMR (151 MHz, CDCl3) δ 133.2, 131.1, 130.9, 130.8, 129.6, 127.9, 127.5, 123.1, 121.4, 121.1. HRMS (CI+) (m/z): calcd for C20H10Br2 407.9149; found 407.9156 IR (film, cm-1): 3047, 1931, 1846, 1777, 1599 characteristic 1H peaks of minor isomer 1H NMR (600 MHz, CDCl3) δ 8.26 (d, J=7.8 Hz, 2H), 7.98 (d, J=8.2 Hz, 2H). |
With bromine; acetic acid at 40℃; for 4h; Overall yield = 100 %; Overall yield = 25.46 g; | 1.1 3,9-Dibromoperylene and 3,10-dibromoperylene 3,9-Dibromoperylene and 3,10-dibromoperylene A mixture of 14.9 g (59 mmol) of perylene, 400 ml of acetic acid and 18.9 g (236 mmol) of bromine was stirred at 40° C. for four hours. The excess bromine was subsequently destroyed by adding sodium thiosulfate solution. The precipitate was filtered off, washed with water and dried under reduced pressure. This gave 25.46 g (quant.) of the title compounds as a yellowish precipitate. | |
With bromine; acetic acid at 50℃; Overall yield = 89 %; Overall yield = 2.9 g; | ||
With bromine; acetic acid at 40℃; for 4h; Overall yield = 8 percent; | 3,10-Dibromoperylene Perylene (3.00 g, 11.9 mmol) was suspended in 130 mL of acetic acid and stirred at 40° C. A solution of bromine (1.35 mL, 26.2 mmol) in 5.0 mL of acetic acid was slowly added to the suspension of perylene at rapid stirring. The reaction mixture was stirred at 40° C. for four hours. Once cooled to room temperature the reaction was quenched with sodium thiosulfate solution, followed by addition of 300 mL of water. The product mixture was collected by filtration and dried overnight. The isomer mixture was separated by repetitive recrystallization from toluene and THF. The 3,10-dibromoperylene isomer was purified to 90% isomeric purity and taken to the next step. Orange solids. Yield: 8%. 1H NMR (400 MHz, CDCl3, 25° C.): δ=8.25 (d, J=7.6 Hz, 2H), 8.12 (d, J=8.6 Hz, 2H), 7.97 (d, J=8.1 Hz, 2H), 7.77 (d, J=8.1 Hz, 2H), 7.60 (t, J=8.1 Hz, 2H) ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With bromine In acetic acid at 50℃; for 5h; | |
91% | With N-Bromosuccinimide In tetrahydrofuran Inert atmosphere; | 1 Preparation of Dibromo-Perylene In a 500mL round bottomed flask with stirring bar was dissolved Perylene (2000mg, 7.94mmol) in THF (320mL). To this was added N- bromosuccinimide (4240mg, 23.8mmol) in one portion and the mixture was allowed to stir overnight. The mixture was slowly poured onto water (1500mL) with stirring. After 30min of stirring, the solids were collected by filtration and dried under vacuum to afford dibromoperylene (2400mg, 91%). |
63% | With bromine In tetrachloromethane at 110℃; for 12h; |
63% | With bromine In tetrachloromethane at 110℃; for 12h; Darkness; | |
6% | With bromine In benzene at 40 - 70℃; for 8h; | |
With bromine | ||
With bromine; benzene | ||
With aluminum tri-bromide; nitrobenzene | ||
With dihydrogen peroxide; acetic acid; sodium bromide at 90℃; | ||
With bromine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid; acetic acid; potassium nitrate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid; bromine; acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With aluminium trichloride at 150 - 170℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With carbon disulfide; aluminium trichloride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
bei der Bromierung; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With N-Bromosuccinimide In N,N-dimethyl-formamide at 20℃; | Mixture of Brominated Perylenes To a suspension of perylene (25.0 g, 100 mmol, 1 equiv) in DMF (1000 mL) a solution of NBS (23.0 g, 130 mmol, 1.3 equiv) in DMF (400 mL) was added via a syringe pump for 10 h. The obtained mixture was stirred overnight at r.t. and poured into water (2000 mL). The precipitate obtained was filtered off on a glass frit (G3) and was subsequently washed with EtOH (100 mL), Et2O (100 mL), and finally with CH2Cl2 (3 × 100 mL). The obtained solid was dried under vacuum, yielding a mixture of brominated perylenes; yield: 29.8 g (90%); 89% of 3-bromoperylene by GC-MS; yellow solid. |
30% | With N-Bromosuccinimide In dichloromethane at 20℃; for 2h; | |
With N-Bromosuccinimide In dichloromethane at 20℃; for 2h; Yields of byproduct given. Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With piperidine In tetrahydrofuran at 80℃; for 14h; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With piperidine In tetrahydrofuran at 80℃; for 14h; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With piperidine In tetrahydrofuran at 80℃; for 14h; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With piperidine In tetrahydrofuran at 80℃; for 14h; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With piperidine In tetrahydrofuran at 80℃; for 14h; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With piperidine In tetrahydrofuran at 80℃; for 14h; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With piperidine In tetrahydrofuran at 80℃; for 14h; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With piperidine In tetrahydrofuran at 80℃; for 14h; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Bromierung; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 90℃; Bromierung; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 150 - 170℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With benzene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | Stage #1: 3,10-Dibromoperylene; 3,9-dibromoperylene; 2,7-dibromo-9,9-dioctylfluorene; N,N'-bis(4'-bromophenyl)-1,6,7,12-tetra[4-(1,1,3,3-tetramethylbutyl)phenoxy]perylene-3,4,9,10-tetracarboxdiimide With [2,2]bipyridinyl; bis(1,5-cyclooctadiene)nickel (0); 1,5-cis,cis-cyclooctadiene In N,N-dimethyl-formamide; toluene at 85℃; for 24h; Stage #2: With bromobenzene In N,N-dimethyl-formamide; toluene Further stages.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | Stage #1: 3,10-Dibromoperylene; 3,9-dibromoperylene; 2,7-dibromo-9,9-dioctylfluorene With [2,2]bipyridinyl; cyclooctadiene; bis(1,5-cyclooctadiene)nickel (0) In N,N-dimethyl-formamide; toluene at 85℃; for 24h; Stage #2: With bromobenzene In N,N-dimethyl-formamide; toluene Further stages.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: piperidine / Pd(PPh3)4, CuI / tetrahydrofuran / 14 h / 80 °C 2: H2 / 10percent Pd/C / tetrahydrofuran / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: piperidine / Pd(PPh3)4, CuI / tetrahydrofuran / 14 h / 80 °C 2: H2 / 10percent Pd/C / tetrahydrofuran / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: piperidine / Pd(PPh3)4, CuI / tetrahydrofuran / 14 h / 80 °C 2: H2 / 10percent Pd/C / tetrahydrofuran / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: piperidine / Pd(PPh3)4, CuI / tetrahydrofuran / 14 h / 80 °C 2: H2 / 10percent Pd/C / tetrahydrofuran / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: piperidine / Pd(PPh3)4, CuI / tetrahydrofuran / 14 h / 80 °C 2: H2 / 10percent Pd/C / tetrahydrofuran / Ambient temperature 3: 96 percent / aq. KOH / propan-2-ol / 12 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: piperidine / Pd(PPh3)4, CuI / tetrahydrofuran / 14 h / 80 °C 2: H2 / 10percent Pd/C / tetrahydrofuran / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: piperidine / Pd(PPh3)4, CuI / tetrahydrofuran / 14 h / 80 °C 2: H2 / 10percent Pd/C / tetrahydrofuran / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: piperidine / Pd(PPh3)4, CuI / tetrahydrofuran / 14 h / 80 °C 2: H2 / 10percent Pd/C / tetrahydrofuran / Ambient temperature 3: 83 percent / aq. KOH / propan-2-ol / 12 h / Heating | ||
Multi-step reaction with 3 steps 1: piperidine / Pd(PPh3)4, CuI / tetrahydrofuran / 14 h / 80 °C 2: H2 / 10percent Pd/C / tetrahydrofuran / Ambient temperature 3: 86 percent / aq. KOH / propan-2-ol / 12 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: piperidine / Pd(PPh3)4, CuI / tetrahydrofuran / 14 h / 80 °C 2: H2 / 10percent Pd/C / tetrahydrofuran / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: piperidine / Pd(PPh3)4, CuI / tetrahydrofuran / 14 h / 80 °C 2: H2 / 10percent Pd/C / tetrahydrofuran / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: glacial acetic acid; concentrated sulfuric acid; potassium nitrate 2: phenylhydrazine; xylene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: glacial acetic acid; concentrated sulfuric acid; potassium nitrate 2: phenylhydrazine; xylene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: glacial acetic acid; concentrated sulfuric acid; potassium nitrate 2: phenylhydrazine; xylene 3: xylene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: glacial acetic acid; concentrated sulfuric acid; potassium nitrate 2: phenylhydrazine; xylene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 2: zinc dust; zinc chloride / bei der Destillation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 2: Na2S2O4; NaOH-solution |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 2: Na2S2O4; NaOH-solution |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate In ethanol; water; toluene at 80℃; for 16h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With potassium carbonate In tetrahydrofuran; water for 12h; Heating / reflux; | 7 Preparation Example 7- Preparation of compound G. 3,9-Dibromoperylene (3.5 g, 8.5mmol), 4-chlorophenylboronic acid(2.9 g, 18.7 mmol), and Pd(PPh3)4 (0.29 g, 0.26 mmol) were added to anaqueous 2 MK2CO3 solut ion (20 mL) andTHF (80 mL) under nitrogen atmosphere.The mixture was refluxed under stirring for about 12 hours. Aftercompleting the reaction, the mixture was cooled to room temperature. Theorganic layer was separated from the reaction mixture, dried overmagnesium sulfate, and distilled under reduced pressure. The residue waspurified by column chromatography to prepare a compound G (3.0 g, 75%).MS [M+H]+ = 472. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,2-dimethoxyethane; water for 7h; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
18% | With triethylamine; tris-(o-tolyl)phosphine; bis(dibenzylideneacetone)-palladium(0) In toluene; acetonitrile at 111℃; for 16h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
17% | With triethylamine; tris-(o-tolyl)phosphine; bis(dibenzylideneacetone)-palladium(0) In toluene; acetonitrile at 111℃; for 16h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.26% | With potassium carbonate In ethanol; water; toluene for 4h; Inert atmosphere; Reflux; | 13 Synthesis Example 13: Synthesis of Compound 2-25 [Show Image] Under protection of N2 gas, 4.32 g of 3,9-dibromo-perylene (purity of 95%, 0.01 mol), 5.1 g of 6-phenylpyridyl-3-boric acid (purity of 98%, 0.025 mol), 0.21 g of palladium chloride (purity of AR, 0.0012 mol), 0.63 g of triphenylphosphine (purity of AR, 0.0024 mol), 5.3 g of potassium carbonate (purity of AR, 0.0486 mol), 86 ml of toluene, 60 ml of ethanol, and 72 ml of water are added into a three-neck bottle of 500 ml. The above materials are heated to reflux. The reaction is stopped after 4 hours. The resultant is cooled and filtered. The filter cake is boiled in toluene with heating and filtered. Then, the catalyst is removed, and toluene is evaporated. The solid obtained is boiled in water/THF with a ratio of 1/10, cooled and filtered, which are repeated twice. Thus, 4.2 g of offwhite product is obtained with purity of 99.10% and yield of 75.26%. Mass Spectrum (MS) of the product (m/e): 558; Elemental analysis (C42H26N2): Theoretical, C: 90.29%, H: 4.69%, N: 5.01%; Measured, C: 90.11 %, H: 4.88%, N: 5.01%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); water; potassium carbonate In ethanol; toluene at 90℃; for 4h; Inert atmosphere; Overall yield = 47 %; Overall yield = 1.2 g; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | Stage #1: 3,10-Dibromoperylene; 3,9-dibromoperylene; C63H92BNO4 With tetrakis(triphenylphosphine) palladium(0); water; potassium carbonate In ethanol; toluene at 90℃; for 4h; Inert atmosphere; Stage #2: With iron(III) chloride In nitromethane; dichloromethane at 20℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / toluene; water / 8 h / 100 °C 2: nitrosonium hexafluoroantimonate / dichloromethane; acetonitrile |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In water; toluene at 100℃; for 8h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With tri-tert-butyl phosphine; potassium <i>tert</i>-butylate; palladium diacetate In toluene at 88℃; for 14h; | 5 Example 5: Synthesis of Compound 005 Weigh 3,9-dibromoperylene 41.01g, 14H-dibenzofuranocarbazole 118.10g, potassium tert. butanolate 17.06g, palladium(II) acetate 0.72g, tri-tert-butylphosphine 0.81g. Use 250 ml toluene to dissolve. At 88 °C, react for 14 hours. Filtering the reaction solution, for refined silica gel chromatography of the crude product, for toluene-to the obtained solid recrystallized, drying, to obtain 77.32g grayish color solid compound 3,9-bis (14H-dibenzofurocarbazolyl)pyrene, yield more than 82%, HPLC purity is greater than 98%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 4-borylanisole 2: nitrosonium hexafluoroantimonate / dichloromethane; acetonitrile |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 4-borylanisole |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene for 3.5h; Inert atmosphere; Reflux; | 24 Example 24 Synthesis of Compound 24 Synthesis in the same second step of Example 1,Wherein the feedstock just 6-chloro-imidazo [1,2-A] pyrimidine-3-boronic acid esters with it knit the brows4- (7-methylimidazo [1,2-A] pyrimidin-2-yl) phenylboronic acid in place,6,12-dibromo Chrysene3,9-dibromo perylene instead of starting material,The remaining reagents did not change to give the pale yellow solid compound 24.The second step,In a 1000ml three bottles,With mechanical mixing, Ar gas protection,5,76 g of 6,12-dibromo Chrysene (molecular weight: 384, 0.015 mol) was added,The first step of the synthesis of 6-chloroimidazo [1,2-A] pyrimidine-3-boronic acid cleanyl ester 9.21g(Molecular weight: 279, 0.033 mol),The catalyst Pd (PPh3) 4 was used in an amount of 1.8 g (molecular weight 1154, 0.001556 mol)Aqueous sodium carbonate solution 120 ml (2M)Toluene 300ml, ethanol 150ml.Stirring reflux, with TLC monitoring reaction, a total reaction after 3.5hs complete reaction.Cooled, separated, evaporated to dryness, separated by column chromatography, eluent with 1: 1 ethyl acetate: petroleum ether,To give 6.7 g of a yellow solid compound having a purity of 97.0% and a yield of 81.2%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene for 3.5h; Inert atmosphere; Reflux; | 25 Example 25 Synthesis of Compound 25 Synthesis in the same second step of Example 1,Wherein the feedstock just 6-chloro-imidazo [1,2-A] pyrimidine-3-boronic acid esters with it knit the brows3- (7-methylimidazo [1,2-A] pyrimidin-2-yl) phenylboronic acid instead,6,12-dibromo Chrysene3,9-dibromo perylene was used instead of the starting material, and the remaining reagents remained unchanged to give the pale yellow solid compound 25.The second step,In a 1000ml three bottles,With mechanical mixing, Ar gas protection,5,76 g of 6,12-dibromo Chrysene (molecular weight: 384, 0.015 mol) was added,The first step of the synthesis of 6-chloroimidazo [1,2-A] pyrimidine-3-boronic acid cleanyl ester 9.21g(Molecular weight: 279, 0.033 mol),The catalyst Pd (PPh3) 4 was used in an amount of 1.8 g (molecular weight 1154, 0.001556 mol)Aqueous sodium carbonate solution 120 ml (2M)Toluene 300ml, ethanol 150ml.Stirring reflux, with TLC monitoring reaction, a total reaction after 3.5hs complete reaction.Cooled, separated, evaporated to dryness, separated by column chromatography, eluent with 1: 1 ethyl acetate: petroleum ether,To give 6.7 g of a yellow solid compound having a purity of 97.0% and a yield of 81.2%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | Stage #1: allyl alcohol With 9-bora-bicyclo[3.3.1]nonane In tetrahydrofuran for 18h; Inert atmosphere; Cooling; Reflux; Stage #2: 3,9-dibromoperylene With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium phosphate Inert atmosphere; Reflux; | 2 Preparation of perylene-C3-diol An oven dried 500mL round bottomed flask with stir bar was cooled under nitrogen. The flask was charged with 5-hexene-l-ol (2662 μ., 39mmol) and THF (215mL) and placed under nitrogen. To this was added a solution of 9-BBN in THF (176mL, 8.0mmol, 0.5M) and the reaction vessel was equipped with a reflux condenser and heated to reflux overnight. After 18h, the reaction was cooled to room temperature and a degassed solution of potassium phosphate (mL, 24.4mmol, 4.2M) was added. Dibromoperylene (2000mg, 4.9mmol) was added and the mixture degassed for 15min by directly bubbling nitrogen through the mixture via a long needle. The needle was removed and the [1, - Bis(diphenylphosphino)ferrocene]dichloropalladium(II) (357mg, 0.5mmol) was added in a single portion. The reaction vessel was reequipped with the reflux condenser, placed under nitrogen and refluxed overnight. The mixture was cooled to room temperature, diluted with dichloromethane (250 mL), filtered through celite and concentrated. The oily residue was purified by silica gel chromatography using a hexanes/ethyl acetate gradient to afford the desired diol as an oil (912mg, 41%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: 9-bora-bicyclo[3.3.1]nonane / tetrahydrofuran / 18 h / Inert atmosphere; Cooling; Reflux 1.2: Inert atmosphere; Reflux 2.1: pyridine / 0.25 h / Cooling with ice; Inert atmosphere 2.2: 4 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: 9-bora-bicyclo[3.3.1]nonane / tetrahydrofuran / 18 h / Inert atmosphere; Cooling; Reflux 1.2: Inert atmosphere; Reflux 2.1: pyridine / 0.25 h / Cooling with ice; Inert atmosphere 2.2: 4 °C / Inert atmosphere 3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: 9-bora-bicyclo[3.3.1]nonane / tetrahydrofuran / 18 h / Inert atmosphere; Cooling; Reflux 1.2: Inert atmosphere; Reflux 2.1: pyridine / 0.25 h / Cooling with ice; Inert atmosphere 2.2: 4 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: 9-bora-bicyclo[3.3.1]nonane / tetrahydrofuran / 18 h / Inert atmosphere; Cooling; Reflux 1.2: Inert atmosphere; Reflux 2.1: pyridine / 0.25 h / Cooling with ice; Inert atmosphere 2.2: 4 °C / Inert atmosphere 3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: 9-bora-bicyclo[3.3.1]nonane / tetrahydrofuran / 18 h / Inert atmosphere; Cooling; Reflux 1.2: Inert atmosphere; Reflux 2.1: pyridine / 0.25 h / Cooling with ice; Inert atmosphere 2.2: 4 °C / Inert atmosphere 3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / Inert atmosphere 4.1: dichloro-acetic acid / toluene / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | Stage #1: 5-Hexen-1-ol With 9-bora-bicyclo[3.3.1]nonane In tetrahydrofuran for 18h; Inert atmosphere; Cooling; Reflux; Stage #2: 3,9-dibromoperylene With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium phosphate Inert atmosphere; Reflux; | 1 Preparation of perylene-C6-diol. An oven dried 250mL round bottomed flask with stir bar was cooled under nitrogen. The flask was charged with 5-hexene-l-ol (378 JL, 3.2mmol) and THF (48mL) and placed under nitrogen. To this was added a solution of 9-BBN in THF (16mL, 8.0mmol, 0.5M) and the reaction vessel was equipped with a reflux condenser and heated to reflux overnight. After 18h, the reaction was cooled to room temperature and a degassed solution of potassium phosphate (0.94mL, 4.0mmol, 4.2M) was added. Dibromoperylene (330mg, 0.8mmol) was added and the mixture degassed for 15min by directly bubbling nitrogen through the mixture via a long needle. The needle was removed and the [Ι, - Bis(diphenylphosphino)ferrocene]dichloropalladium(II) (59mg, 0.08 mmol) was added in a single portion. The reaction vessel was reequipped with the reflux condenser, placed under nitrogen and refluxed overnight. The mixture was cooled to room temperature, diluted with dichloromethane (100 mL), filtered through celite and concentrated. The oily residue was purified by silica gel chromatography using a hexanes/ethyl acetate gradient to afford the desired diol as an oil (129mg, 30%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: n-butyllithium / tetrahydrofuran / 0.25 h 2: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / ethanol; toluene / 3 h / Reflux; Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | Stage #1: 3,9-dibromoperylene With n-butyllithium In tetrahydrofuran for 0.25h; Stage #2: Triisopropyl borate In tetrahydrofuran | 1 Example 1Preparation examples of the intermediates of the present invention:Synthesis of the main intermediate -3,9-diboronic acid 8.2 g of 3,9-dibromoanthraquinone (molecular weight 410, 0.02 mol) was dissolved in 100 ml of dry THF and added dropwise at -80°C.20 ml (2.5 M, 0.05 mol) of n-butylation solution was stirred for 15 minutes and 40 ml of triisopropyl borate was added dropwise. Hydrolysis, pH adjustment to mediumWhite boronic acid derivative 6.8g was precipitated with a yield of almost 100%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium(0); piperidine; copper(l) iodide / tetrahydrofuran / 2 h / 60 - 70 °C 2: potassium carbonate / tetrahydrofuran; methanol / 0.5 h / 20 °C 3: tetrakis(triphenylphosphine) palladium(0); piperidine / tetrahydrofuran / 6 h / 60 - 70 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium(0); piperidine; copper(l) iodide / tetrahydrofuran / 2 h / 60 - 70 °C 2: potassium carbonate / tetrahydrofuran; methanol / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With piperidine; copper(l) iodide; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 60 - 70℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With piperidine; copper(l) iodide; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 60 - 70℃; for 6h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With piperidine; copper(l) iodide; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 60 - 70℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80.56% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In water; toluene at 70℃; for 11h; Inert atmosphere; | 1 Preparation of compartment 1-3 Under the protection of nitrogen,Add to the 2L reactor1-1 (40.79g, 100.00mmol),1-2 (12.20g, 100.00mmol),Potassium carbonate (1.24 g, 9.00 mmol),Stir 200 mL of toluene.The temperature in the reactor rose to 70 ° C.Add Pd(PPh3)4 (1.04g, 0.90mmol),100mL of distilled water is stirred,Stir and reflux for 11 h,Fully responsive.After adding 70 mL of distilled water to terminate the reaction,Filter under reduced pressure,Wash the solid with distilled water,Then use acetone, toluene,THF to recrystallize,Sublimate after obtaining a solid.Recrystallization of toluene,Obtaining the intermediate 1-332.81g,The yield was 80.56%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium t-butanolate In 1,2-dimethoxyethane; toluene at 110℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium t-butanolate In 1,2-dimethoxyethane; toluene at 110℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium t-butanolate In 1,2-dimethoxyethane; toluene at 110℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium t-butanolate In 1,2-dimethoxyethane; toluene at 110℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium t-butanolate In 1,2-dimethoxyethane; toluene at 110℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: tris-(dibenzylideneacetone)dipalladium(0); XPhos; potassium acetate / 1,4 dimethylcyclohexane / 12 h / Reflux 2.1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran; water / 12 h / Reflux 3.1: n-butyllithium / tetrahydrofuran; hexane / 2 h / -78 °C 3.2: 3 h | ||
Multi-step reaction with 3 steps 1.1: tris-(dibenzylideneacetone)dipalladium(0); XPhos; potassium acetate / 1,4-dioxane / 12 h / Reflux 2.1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran; water / 12 h / Reflux 3.1: n-butyllithium / tetrahydrofuran; hexane / 2 h / -78 °C 3.2: 3 h / -78 °C 3.3: 6 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); XPhos; potassium acetate / 1,4 dimethylcyclohexane / 12 h / Reflux 2: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran; water / 12 h / Reflux | ||
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); XPhos; potassium acetate / 1,4-dioxane / 12 h / Reflux 2: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran; water / 12 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: tris-(dibenzylideneacetone)dipalladium(0); XPhos; potassium acetate / 1,4 dimethylcyclohexane / 12 h / Reflux 2.1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran; water / 12 h / Reflux 3.1: n-butyllithium / tetrahydrofuran; hexane / 2 h / -78 °C 3.2: 3 h | ||
Multi-step reaction with 3 steps 1.1: tris-(dibenzylideneacetone)dipalladium(0); XPhos; potassium acetate / 1,4-dioxane / 12 h / Reflux 2.1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran; water / 12 h / Reflux 3.1: n-butyllithium / tetrahydrofuran; hexane / 2 h / -78 °C 3.2: 3 h / -78 °C 3.3: 6 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: tris-(dibenzylideneacetone)dipalladium(0); XPhos; potassium acetate / 1,4 dimethylcyclohexane / 12 h / Reflux 2.1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran; water / 12 h / Reflux 3.1: n-butyllithium / tetrahydrofuran; hexane / 2 h / -78 °C 3.2: 3 h | ||
Multi-step reaction with 3 steps 1.1: tris-(dibenzylideneacetone)dipalladium(0); XPhos; potassium acetate / 1,4-dioxane / 12 h / Reflux 2.1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran; water / 12 h / Reflux 3.1: n-butyllithium / tetrahydrofuran; hexane / 2 h / -78 °C 3.2: 3 h / -78 °C 3.3: 6 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); XPhos; potassium acetate / 1,4 dimethylcyclohexane / 12 h / Reflux 2: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran; water / 12 h / Reflux | ||
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); XPhos; potassium acetate / 1,4-dioxane / 12 h / Reflux 2: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran; water / 12 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50.83% | With tris-(dibenzylideneacetone)dipalladium(0); potassium acetate; XPhos In 1,4 dimethylcyclohexane for 12h; Reflux; | 1.1 In a double-necked flask (500ml), 3,9-dibromoperylene (8.0g, 19.51mmol),Double pinacol diboron (24.77g, 97.54mmol), Pd2(dba)3 (0.54g, 0.59mmol), XPhos (0.56g, 1.17mmol) and KOAc (6.70g, 68.28mmol) are dissolved in 1, 4-Dioxane (300mL). The mixture was refluxed and stirred for 12 hours. After the reaction was completed, the mixture was passed through a column with hexane and ethyl acetate (volume ratio = 10:1) to obtain compound A-1 (5.00 g, yield = 50.83%). |
50.83% | With tris-(dibenzylideneacetone)dipalladium(0); potassium acetate; XPhos In 1,4-dioxane for 12h; Reflux; | 1.1 (1) Compound A-1 In a 2-neck flask (500 ml), 3,9-dibromoperylene (8.0 g, 19.51 mmol), bis(pinacolato)diboran (24.77 g, 97.54 mmol), Pd2(dba)3 (0.54 g, 0.59 mmol), XPhos (0.56 g, 1.17 mmol) and KOAc (6.70 g, 68.28 mmol) were dissolved by 1,4-dioxane (300 mL). The mixture was refluxed and stirred for 12 hrs. After completion of reaction, the mixture was columned by hexane and ethyl acetate (volume ratio=10.1) to obtain the compound A-1. (5.00 g, yield=50.83%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | With tris-(dibenzylideneacetone)dipalladium(0); potassium acetate; tris-(o-tolyl)phosphine; lithium chloride In N,N-dimethyl-formamide; toluene at 110℃; Glovebox; Sealed tube; Darkness; |
Tags: 56752-35-3 synthesis path| 56752-35-3 SDS| 56752-35-3 COA| 56752-35-3 purity| 56752-35-3 application| 56752-35-3 NMR| 56752-35-3 COA| 56752-35-3 structure
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