67665-47-8|2,2'-Dibromo-9,9'-spirobi[fluorene]| Ambeed

CAS No. :	67665-47-8
Formula :	C₂₅H₁₄Br₂
M.W :	474.19
SMILES Code :	BrC1=CC(C23C4=C(C5=C2C=CC=C5)C=CC(Br)=C4)=C(C6=C3C=CC=C6)C=C1
MDL No. :	MFCD08704219
InChI Key :	OZZSXAWYZYTWQD-UHFFFAOYSA-N
Pubchem ID :	11282885

Safety of [ 67665-47-8 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H332-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 67665-47-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	27
Num. arom. heavy atoms	24
Fraction Csp3	0.04
Num. rotatable bonds	0
Num. H-bond acceptors	0.0
Num. H-bond donors	0.0
Molar Refractivity	118.14
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	0.0 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	4.22
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	7.76
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	7.56
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	7.23
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	7.89
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	6.93

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-8.33
Solubility	0.00000224 mg/ml ; 0.0000000047 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Poorly soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-7.6
Solubility	0.0000118 mg/ml ; 0.0000000249 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Poorly soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-11.76
Solubility	0.0000000008 mg/ml ; 0.0 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Insoluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	Low
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	Yes
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	Yes
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-3.68 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	1.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	1.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<2.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	3.75

Application In Synthesis of [ 67665-47-8 ]

* 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.

Downstream synthetic route of [ 67665-47-8 ]

[ 67665-47-8 ] Synthesis Path-Downstream 1~55

2
[ 188290-36-0 ]
[ 67665-47-8 ]
2,2'-bis(2-thienyl)-9,9'-spirobifluorene [ No CAS ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

3
[ 1081-34-1 ]
[ 67665-47-8 ]
2,2'-bis(2,2':5',2''-terthiophen-5-yl)-9,9'-spirobifluorene [ No CAS ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

4
[ 67665-47-8 ]
4-hexyl-2-thienylzinc chloride [ No CAS ]
[ 445498-72-6 ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

5
[ 67665-47-8 ]
C₂₀H₂₉ClS₂Zn [ No CAS ]
[ 445498-74-8 ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

6
[ 67665-47-8 ]
sodium 4-hexyl-2-thienyl trihydroxyboranuide [ No CAS ]
[ 445498-72-6 ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

7
[ 67665-47-8 ]
C₃₀H₄₃ClS₃Zn [ No CAS ]
C₈₅H₁₀₀S₆ [ No CAS ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

8
[ 159-66-0 ]
[ 67665-47-8 ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.
[2]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

9
[ 67665-47-8 ]
[ 492-97-7 ]
2,2'-bis(2,2'-bithiophen-5-yl)-9,9'-spirobifluorene [ No CAS ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

10
[ 67665-45-6 ]
[ 67665-47-8 ]

References: [1]Journal of Materials Chemistry,2002,vol. 12,p. 2893 - 2897.

11
[ 108-86-1 ]
[ 67665-47-8 ]
[ 196207-58-6 ]
[ 98-80-6 ]
poly(9,9-dioctylfluorene)-alt-co-(9,9\-spirobifluorene), M_n = 14000, M_w/M_n = 1.5; monomer(s): 2,2\-dibromo-9,9\-spirobifluorene; 2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluorene; phenylboronic acid; bromobenzene [ No CAS ]

References: [1]Journal of Materials Chemistry,2002,vol. 12,p. 2893 - 2897.

12
[ 67665-47-8 ]
[ 67665-45-6 ]

References: [1]European Journal of Organic Chemistry,2005,p. 1991 - 2001.

13
[ 864957-74-4 ]
[ 67665-47-8 ]

References: [1]Organic Letters,2005,vol. 7,p. 3717 - 3720.
[2]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

14
[ 67665-47-8 ]
[ 4885-02-3 ]
[ 864957-75-5 ]

References: [1]Organic Letters,2005,vol. 7,p. 3717 - 3720.
[2]Dyes and Pigments,2017,vol. 140,p. 62 - 69.

15
[ 67665-47-8 ]
[ 122-39-4 ]
2,2’-bis(N,N-diphenylamine)-9,9'-spirobifluorene [ No CAS ]

References: [1]Organic Letters,2005,vol. 7,p. 3717 - 3720.

16
[ 67665-47-8 ]
[ 207742-45-8 ]
[ 250597-29-6 ]
poly[fluorenedithieno[3,2-b:2,,3-d]silole-alt 2,2-spirobifluorelene]; molar ratios of DTS, SBF and fluorene were 1:4:5 [ No CAS ]

References: [1]Chemistry Letters,2006,vol. 35,p. 958 - 959.

17
[ 67665-47-8 ]
[ 207742-45-8 ]
[ 250597-29-6 ]
poly[fluorenedithieno[3,2-b:2,,3-d]silole-alt 2,2-spirobifluorelene]; molar ratios of DTS, SBF and fluorene were 2:3:5 [ No CAS ]

References: [1]Chemistry Letters,2006,vol. 35,p. 958 - 959.

18
[ 912562-10-8 ]
[ 67665-47-8 ]
[ 250597-29-6 ]
poly[fluorenedithieno[3,2-b:2,,3-d]phosphole oxide-alt-2,2-spirobifluorelene]; molar ratios of DTPO, SBF and fluorene were 1:4:5 [ No CAS ]

References: [1]Chemistry Letters,2006,vol. 35,p. 958 - 959.

19
[ 912562-10-8 ]
[ 67665-47-8 ]
[ 250597-29-6 ]
poly[fluorenedithieno[3,2-b:2,,3-d]phosphole oxide-alt-2,2-spirobifluorelene]; molar ratios of DTPO, SBF and fluorene were 2:3:5 [ No CAS ]

References: [1]Chemistry Letters,2006,vol. 35,p. 958 - 959.

20
[ 864957-73-3 ]
[ 67665-47-8 ]

References: [1]Organic Letters,2005,vol. 7,p. 3717 - 3720.
[2]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

21
[ 67665-47-8 ]
[ 864957-76-6 ]

References: [1]Organic Letters,2005,vol. 7,p. 3717 - 3720.
[2]Dyes and Pigments,2017,vol. 140,p. 62 - 69.

22
[ 67665-47-8 ]
[ 790674-48-5 ]

References: [1]European Journal of Organic Chemistry,2005,p. 1991 - 2001.

23
[ 486-25-9 ]
[ 67665-47-8 ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.
[2]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

24
[ 2052-07-5 ]
[ 67665-47-8 ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.
[2]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

25
[ 67665-44-5 ]
[ 67665-47-8 ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

26
[ 67665-47-8 ]
[ 445498-73-7 ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.
[2]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

27
[ 67665-47-8 ]
[ 445498-74-8 ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.
[2]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

28
[ 67665-47-8 ]
[ 445498-75-9 ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.
[2]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.
[3]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

29
[ 67665-47-8 ]
C₈₅H₁₀₀S₆ [ No CAS ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.
[2]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.
[3]Journal of Organic Chemistry,2002,vol. 67,p. 4924 - 4936.

30
[ 67665-47-8 ]
C₄₄H₃₅N₃O₈ [ No CAS ]
C₁₁₃H₈₂N₆O₁₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73.2%	With tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; at 105 - 110℃; for 5h;Inert atmosphere;	250mL Three-necked flask was added 1.04g (2.2 × 10-3mol) 2,2'- dibromo spirofluorene, 3.21g (4.4 × 10-3mol) intermediate 9 (prepared by Example a), 0.64g (6.6 × 10 -3mol) sodium tert-butoxide and 50.0g of toluene, was added 0.06g (6.6 × 10-5mol) under nitrogen Pd2 (dba) 3,0.025g (1.32 × 10-4mol) (t-Bu) 3PH · BF4, heating to 105 ~ 110 reaction 5h. The reaction was completed, the reaction solution was filtered, and the filtrate washed with water 50g × 2. The organic phase was dried over anhydrous sodium sulfate, and columned on silica gel, toluene off under reduced pressure. Recrystallized from ethanol to give pale yellow powdery solid 2.86g, yield 73.2percent.

References: [1]Patent: CN105859678,2016,A .Location in patent: Paragraph 0120; 0121.

31
[ 67665-47-8 ]
[ 73183-34-3 ]
[ 676168-63-1 ]

Yield	Reaction Conditions	Operation in experiment
27.6%	With 1,1'-bis-(diphenylphosphino)ferrocene; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 70℃; for 18h;Inert atmosphere;	Compound A (2.00 g, 4.22 mmol), bis (pinacolato) diboron (2.36 g, 9.30 mmol), [1,1'-bis (diphenylphosphino) ferrocene] dichloropalladium (II) ([1,1'-Bis (diphenylphosphino) ferrocene] dichloropalladium (II), Pd (dppf) Cl2) (0.31g, 0.42mmol), 1,1'-bis (diphenylphosphino) ferrocene (1 Flask of 70 mL of 1'-bis (diphenylphosphino) ferrocene, dppf) (0.234 g, 0.42 mmol), potassium acetate (KOAc) (2.55 g, 26 mmol) and 1,4-dioxane (1,4-dioxaen) Was charged with nitrogen and reacted at 70 C. for 18 hours. After cooling to room temperature, the product was extracted with methylene chloride (MC) and washed well with water. The extracted organics were dried over anhydrous magnesium sulfate (anhydrous MgSO 4). Then, the residue was purified by silica gel column chromatography (hexane: ethyl acetate = 20: 1 (eluent)) to obtain 1.58 g of compound A-1. (Yield 27.6%) GC-MS: 568.22 is a diagram showing an MS measurement result of Compound A-1.

References: [1]Chemistry of Materials,2016,vol. 28,p. 8523 - 8529.
[2]Patent: KR2019/117087,2019,A .Location in patent: Paragraph 0156-0160.

32
[ 67665-47-8 ]
((2,2'-bis(diphenylamino)-9,9'-spirobi[fluorene]-7,7'-diyl)bis(methanylylidene))bis(3-ethyl-2-thioxothiazolidin-4-one) [ No CAS ]

References: [1]Dyes and Pigments,2017,vol. 140,p. 62 - 69.

33
[ 67665-47-8 ]
2,2'-((2,2'-bis(diphenylamino)-9,9'-spirobi[fluorene]-7,7'-diyl)bis(methanylylidene))dimalononitrile [ No CAS ]

References: [1]Dyes and Pigments,2017,vol. 140,p. 62 - 69.

34
[ 67665-47-8 ]
[ 861317-95-5 ]
C₆₁H₃₈N₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86.2%	With tri-tert-butyl phosphine; potassium tert-butylate; palladium diacetate; In toluene; at 100℃; for 20h;Inert atmosphere; Schlenk technique;	100 mL with argon substitution, equipped with a stirrerTo a Schlenk tube of N-phenyldibenzo [b, d] furan-4-amine (1.15 g, 4.43 mmol), <strong>[67665-47-8]2,2'-dibromo-9,9'-spirobifluorene</strong> (1.00 g, 11 mmol), palladium acetate (40 mg, 0.18 mmol), toluene (40 mL)Tri-t-butylphosphine (36 mg, 0.18 mmol) and potassium t-butoxide (1.0 g, 8.9 mmol) were placed and sealed, followed by stirring at 100 ° C. for 20 hours.Thereafter, the reaction vessel was allowed to cool to near room temperature, the lid was opened, and water (30 mL) was added thereto. The content was transferred to a separating funnel, the organic layer and the aqueous layer were separated, the aqueous layer was removed, and the organic layer was washed with water.The organic layer was dried over sodium sulfate. Thereafter, sodium sulfate was removed by filtration, and the organic layer was concentrated.The concentrated mixture was purified by silica gel column chromatography (developing solvent: hexane / dichloromethane = 3/1) to obtain the objective compound represented by the above chemical formula (31) (yield 1.51 g, yield Rate 86.2percent).

References: [1]Patent: JP2016/175849,2016,A .Location in patent: Paragraph 0150-0152.

35
[ 67665-47-8 ]
[ 1252914-52-5 ]
C₆₁H₃₈N₂S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
44%	With tri-tert-butyl phosphine; potassium tert-butylate; palladium diacetate; In toluene; at 100℃; for 20h;Schlenk technique; Inert atmosphere; Sealed tube;	A stirrer,N-phenyldibenzo [b, d] thiophene-4-amine (0.55 g, 2.0 mmol) was added to a 100 mL Schlenk flask purged with argon,<strong>[67665-47-8]2,2'-dibromo-9,9'-spirobifluorene</strong> (0.47 g, 1.0 mmol),Palladium acetate (9.0 mg, 0.04 mmol),Toluene (40 mL), tri-t-butylphosphine (8.1 mg,0.04 mmol) and potassium t-butoxide (0.22 g, 2.0 mmol) were put in a reaction vessel and sealed,And the mixture was stirred at 100 ° C. for 20 hours. Thereafter, the reaction vessel was allowed to cool to near room temperature,Open the lid and put water (30 mL) into it. Transfer contents to a separating funnel,After separating the organic phase and aqueous phase, the aqueous phase was removed and the organic phase was washed with water.The organic phase was dried over sodium sulfate. after that,The sodium sulfate was removed by filtration and the organic phase was concentrated.The concentrated mixture was purified by silica gel column chromatography (developing solvent: hexane / dichloromethane = 3/1)To obtain a target compound represented by the above general formula (6)(Yield 0.38 g, yield 44.0percent).

References: [1]Patent: JP6260894,2018,B2 .Location in patent: Paragraph 0215; 0216; 0217; 028; 0219; 0220; 0021.

36
[ 67665-47-8 ]
(4-(12H-benzofuro[2,3-a]carbazol-12-yl)phenyl)boronic acid [ No CAS ]
C₇₃H₄₂N₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67.1%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In toluene; at 105℃; for 24h;Inert atmosphere;	In a 250 ml three-neck flask, under the protection of nitrogen, 0.01 mol of <strong>[67665-47-8]2,2'-dibromo-9,9'-spirobifluorene</strong> was added.0.024 mol of intermediate A1, 150 ml of toluene were stirred and mixed, and then 0.04 mol of sodium carbonate, 2 x 10-4 mol of Pd(PPh3)4 was added. Heated to 105°C, refluxed for 24 hours, sampled on the spot plate, showed no bromine remaining, the reaction was complete; naturally cooled to room temperature, After filtration, the filtrate was evaporated under reduced pressure (-0.09 MPa, 85° C.) and passed through a neutral silica gel column to give the desired product. HPLC purity98.7percent, yield 67.1percent;

References: [1]Patent: CN107868090,2018,A .Location in patent: Paragraph 0139; 0140; 0141; 0142.

37
[ 67665-47-8 ]
C₉₂H₇₇N₇O₈ [ No CAS ]
C₂₀₉H₁₆₆N₁₄O₁₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81.2%	With tri-tert-butyl phosphine; palladium diacetate; sodium t-butanolate; In 5,5-dimethyl-1,3-cyclohexadiene; at 120℃; for 8h;Inert atmosphere;	To a 50 mL three-neck flask was added 0.25 g (5.32 x 10-4 mol) of <strong>[67665-47-8]2,2'-dibromo-9,9'-spirobifluorene</strong>, 1.65 g(1.17 x 10-3 mol) Compound 6 (prepared by Scheme 1 of Example 6), 0.15 g (1.59 x 10-3 mol) sodium tert-butoxideMix evenly, add 20g of xylene again, protect with nitrogen, open mechanical stirring, add 0.005g (2.13 x 10-5mol) palladium acetate and 0.009g (4.26 x 10-5mol) tri-tert-butylphosphine, the system becomes brown-red Turbidity, reaction at 120 °C for 8 h. After the reaction is completed, the reaction is quenched by adding water, the layers are separated, the aqueous phase is extracted with toluene, the organic phases are combined, washed with water until pH=7, and dried over anhydrous Na2SO4. Filtration on a silica gel column and removal of the solvent under reduced pressure gave 1.9 g of a yellow solid, which was recrystallized from toluene to give 1.3 g of a yellow solid with a yield of 81.2percent.

References: [1]Patent: CN105198792,2018,B .Location in patent: Paragraph 0114-0116.

38
[ 67665-47-8 ]
N3,N3,N6,N6-tetrakis(4-methoxyphenyl)-9-H-carbazole-3,6-diamine [ No CAS ]
C₁₀₅H₈₂N₆O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59.1%	With tri-tert-butyl phosphine; potassium tert-butylate; palladium diacetate; In 5,5-dimethyl-1,3-cyclohexadiene; at 100℃; for 10h;Inert atmosphere;	Add 1.19g (2.5×10-3mol) to a 100mL three-neck flask<strong>[67665-47-8]2,2'-dibromo-9,9'-spirobifluorene</strong> and 3.43 g (5.5 x 10-3 mol)Compound 3 (prepared by Scheme 1 of Example 3), 0.84 g (7.5 x 10-3 mol) potassium tert-butoxide,30g xylene, pass N2. To the system was added 0.02 g (1.0 x 10-4 mol) of palladium acetate,0.04 g (2.0×10 ?4 mol) of tri-tert-butylphosphine, the system turned reddish-brown and turbid, and reacted at 100° C. for 10 h.After the reaction is complete, cool down and add water to quench the reaction. The liquid was separated and the aqueous phase was extracted once with 60 mL of toluene.The organic phases were combined and dried over anhydrous sodium sulfate. The dried organic phase was directly passed through a 20 g silica gel column and rinsed with 100 mL toluene.The solvent was removed under reduced pressure to give 3.95 g of a yellow foamy solid. The solid was added with dioxane and petroleum ether (3:1 mass ratio) to recrystallize to give 2.3 g of a fine, pale yellow powdery solid. Yield: 59.1percent.

References: [1]Patent: CN105198792,2018,B .Location in patent: Paragraph 0102-0104.

39
[ 67665-47-8 ]
C₂₀H₂₇BO₂Si [ No CAS ]
C₆₅H₆₄Si₂ [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

40
[ 67665-47-8 ]
C₂₀H₂₇BO₂Si [ No CAS ]
C₅₉H₄₆I₂ [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

41
[ 67665-47-8 ]
C₃₇H₃₆BNO₄ [ No CAS ]
C₆₂H₄₈BrNO₂ [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

42
[ 67665-47-8 ]
C₄₃H₅₃BO₂Si [ No CAS ]
C₉₉H₉₆Si₂ [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

43
4-methoxy-N-(4-methoxyphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenamine [ No CAS ]
[ 67665-47-8 ]
C₄₅H₃₂BrNO₂ [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

44
[ 98-80-6 ]
[ 67665-47-8 ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

45
[ 583-53-9 ]
[ 67665-47-8 ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

46
[ 86-73-7 ]
[ 67665-47-8 ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

47
[ 17865-11-1 ]
[ 67665-47-8 ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.
[2]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

48
[ 106-37-6 ]
[ 67665-47-8 ]

49
(2'-bromobiphenyl-4-yl)trimethylsilane [ No CAS ]
[ 67665-47-8 ]

50
[ 180577-88-2 ]
[ 67665-47-8 ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 6696 - 6700.
Angew. Chem.,2018,vol. 130,p. 6806 - 6810,5.

51
[ 67665-47-8 ]
C₁₀₀H₅₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 4,4'-bipyridine; bis(1,5-cyclooctadiene)nickel (0); 1,5-cis,cis-cyclooctadiene; In N,N-dimethyl-formamide; at 85℃; for 72h;Darkness; Inert atmosphere;	Build dry and waterless,Completely protected from light,Bipyridine (0.6 g, 3.84 mmol) was sequentially placed under a nitrogen atmosphere.Ni(COD) 2 (1 g, 3.64 mmol) was added to a dry two-necked flask.After sealing, COD (0.5 mL, 3.82 mmol) was added with a sequential syringe.DMF solvent (12mL),The reaction device was placed in a 70 ° C oil bath pot and heated under reflux for half an hour;Weighing of synthon 1 (0.5 g, 1.05 mmol) was placed in a dry eggplant-shaped flask and protected with nitrogen.Inject 120 mL of toluene into the eggplant-shaped bottle to dissolve 1After the ultrasonic solution is accelerated, the solution is removed to the reaction bottle.The oil bath is heated to 85 ° C.After sealing, the mixture was condensed and refluxed for 3 days.After the completion of the reaction, the mixture was quenched with water, and the Ni catalyst was removed by suction filtration, and extracted with dichloromethane, and the organic layer was combined with methylene chloride extract, dried over anhydrous sodium sulfate, filtered and evaporated.The crude product was subjected to column chromatography on silica gel to afford white solid powder I.

References: [1]Patent: CN108276235,2018,A .Location in patent: Paragraph 0068; 0069; 0070.

52
[ 67665-47-8 ]
N-([1,1'-biphenyl]-4-yl)-9-phenyl-9-(4-(4-vinylphenoxy)butyl)-9H-fluoren-2-amine [ No CAS ]
C₁₁₁H₈₆N₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
57%	With bis(tri-t-butylphosphine)palladium(0); sodium t-butanolate; In toluene; at 90℃; for 1h;	Intermediate 19 (1.28 g, 2.2 mmol), <strong>[67665-47-8]2,2'-dibromo-9,9'-spirobifluorene</strong> [2,2'-dibromo-9,9'-spirobi [fluorene]], (474 mg, 1 mmol),Then toluene [Toluene] was added to the flask containing sodium tert-butoxide (1.34 g, 14.0 mmol) and bubbled with nitrogen.The reaction flask was immersed in an oil bath at 90 [deg.] C,Pd (PtBu3) 2 (36 mg, 0.07 mmol) was added and the mixture was returned for 1 hour.The reaction was stopped by adding water, extracted with dichloromethane (DCM), and dried over MgSO4.The organic solvent was removed using a vacuum rotary evaporator, and the residue was subjected to column purification to obtain 810 mg (yield: 57percent, HPLC purity: 98.7percent) of Compound 43.

References: [1]Patent: KR2018/92270,2018,A .Location in patent: Paragraph 0323; 0328-0330.

53
[ 67665-47-8 ]
[ 885503-13-9 ]
C₁₀₅H₈₆N₆O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butylphosphine tetrafluoroborate; potassium tert-butylate; In toluene; for 12h;Inert atmosphere; Reflux;	To a 500 mL three-necked flask was added 6.22 g (0.013 mol) of 2,2'-dibromo 9,9'-spirobifluorene, 18 g (0.029 mol) of compound 3 (prepared by the first scheme of Example 3),4.42 g (0.04 mol) potassium t-butoxide,0.24 g (2.62×10-4 mol) Pd2(dba)3,0.15 g (5.2×10-4 mol) (t-Bu)3P·BF4 and 270 g of toluene,Under nitrogen protection, mechanical stirring was started, the system became brown-red turbid, and the reaction was refluxed for 12 h.After the reaction, the system was cooled to room temperature.It was poured into 200 g of water and quenched, and the liquid phase was extracted with ethyl acetate (60 mL × 2).The organic phases were combined, dried over anhydrous sodium sulfate and filtered.Remove the solvent under reduced pressure31g brownish yellow solid,Recrystallization from toluene and ethyl acetate gave Compound 8. Yield: 85percent.

References: [1]Patent: CN104844464,2016,B .Location in patent: Paragraph 0095-0097.

54
[ 67665-47-8 ]
C₉₂H₈₁N₇O₈ [ No CAS ]
C₂₀₉H₁₇₄N₁₄O₁₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71.5%	With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butylphosphine tetrafluoroborate; potassium tert-butylate; In toluene; for 8h;Inert atmosphere; Reflux;	To a 500 mL three-necked flask was added 4.74 g (0.01 mol) of 2,2'-dibromo 9,9'-spirobifluorene, 31.08 g (0.022 mol) of compound 5 (prepared by Scheme 1 of Example 5), 3.37 g (0.03 mol) potassium t-butoxide, 0.18 g (2 x 10-4 mol) Pd2 (dba) 3,0.12 g (4 x 10-4 mol) (t-Bu) 3P·BF4 and 400 g of toluene,Under nitrogen protection, the mechanical stirring was turned on, the system became dark green and turbid, and the reaction was refluxed for 8 hours.After the reaction was completed, the system was cooled to room temperature, poured into 200 g of water, quenched, and separated.The aqueous phase was extracted with ethyl acetate (60 mL×2).Filtration and removal of the solvent under reduced pressure gave 26.9 g of brown solid.Recrystallized from ethyl acetate,Compound 12 was obtained in a yield: 71.5percent.

References: [1]Patent: CN104844464,2016,B .Location in patent: Paragraph 0108-0110.

55
[ 67665-47-8 ]
N-(2-fluorophenyl)-9-phenyl-9H-carbazol-3-amine [ No CAS ]
C₇₃H₄₆F₂N₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate; In 5,5-dimethyl-1,3-cyclohexadiene; at 110 - 120℃;Inert atmosphere;	500 ml three-necked flask with magnetic stirring, followed by argon replacement followed by sodium tert-butoxide 18.1 g (0.188 mol),2,7'- dibromo-9,9'-spirobifluorene37.22 g (purity 99percent, 0.0785 mol) and xylene 100 ml.After argon substitution again, 1.6 ml of tri-tert-butylphosphine and 0.23 g of tris(dibenzylideneacetone)dipalladium were successively added.After the addition was completed, the temperature was raised to 110 ° C by heating.Starting to add dropwise to 72.3 g of N-(2-fluorophenyl)-9-diphenyl-9H-carbazol-3-amine(purity 99percent, 0.203 mol)A solution consisting of 100 ml of xylene is temperature controlled at 110-120 °C.The temperature was lowered to 50 ° C, hydrolyzed by adding 100 m of deionized water, stirred for 10 minutes, filtered, and the filter cake was boiled several times with DMF.62.28 g of a yellow product were obtained with a purity of 99percent and a yield of 78percent.

References: [1]Patent: CN109503460,2019,A .Location in patent: Paragraph 0103-0107; 0110-0112.

Historical Records

Technical Information

• Alkyl Halide Occurrence • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

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P378
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 67665-47-8

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CAS No.: 67665-47-8

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