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CAS No. : | 61326-44-1 | MDL No. : | MFCD00667761 |
Formula : | C26H16Br4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BIRLDGKMJJEZRI-UHFFFAOYSA-N |
M.W : | 648.02 | Pubchem ID : | 11828419 |
Synonyms : |
|
Num. heavy atoms : | 30 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 141.59 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -2.63 cm/s |
Log Po/w (iLOGP) : | 5.37 |
Log Po/w (XLOGP3) : | 10.73 |
Log Po/w (WLOGP) : | 9.74 |
Log Po/w (MLOGP) : | 8.85 |
Log Po/w (SILICOS-IT) : | 9.34 |
Consensus Log Po/w : | 8.81 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -10.95 |
Solubility : | 0.0000000073 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (Ali) : | -10.69 |
Solubility : | 0.0000000134 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -13.08 |
Solubility : | 0.0000000001 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.8 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
76% | for 168 h; | [0085] 1) 1,1,2,2-tetrakis(4-bromophenyl)ethene (A). 75mmol (25G) 1,1,2,2- tetraphenylethene was placed in a watch glass on the rack of a desiccator. 585mmo1 (30m1) bromide liquid was poured in the bottom of the desiccator. The desiccator was closed with a small hole leaving to release HBr formed from the reaction. After 7 days, the yellow solid was collected and recrystallized with dichloromethane/methanol (2:1) to give white crystals. Yield:37g, 76percent. 1H NMR (CDC13, 300MHz, 298K): ö6.84 (d, 8H, Hf3ArH), 7.26 (d, 8H, HcLArH). Additional peaks: ö7.26 (m, CDC13), öl.6 (m, H20). |
50% | With bromine In toluene at 20℃; for 24 h; | Compound 1 was synthesized by modifying the previously reportedprocedures [44]. TPE (6.0 g, 18.0 mmol) was treated with bromine(7.5 mL, 0.15mol) in a flask for 24 h at roomtemperature. The resultingsolid was dissolved in hot toluene (120 mL), and the solution was isolatedin hexane. The resulting crude product was purified by flashsilica-gel column chromatography (eluent: hexane) to yield 1 (5.27 g,50percent) as white solid. 1H NMR (500 MHz, CDCl3, δ): 7.26 (d, J = 8.6 Hz,8H), 6.84 (d, J = 8.6 Hz, 8H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With titanium tetrachloride; zinc In tetrahydrofuranReflux; Inert atmosphere | General procedure: To a suspension of powder zinc (2.15 g, 33 mmol) in dry THF (40 mL) was added titanium(IV)chloride (1.81 mL, 16.5 mmol) dropwise under argon at 0 °C. The mixture was allowed to reflux for 4 h and then cooled to room temperature. A solution of (4-bromophenyl)phenylmethanone (980 mg, 4.12 mmol) and 4, 4′-dimethoxybenzophenone (1.0 g, 4.12 mmol) in THF (70 mL) was added to this suspension at once. Reaction mixture was heated to reflux for 5 h. The mixture was cooled to room temperature, quenched with 10percent aqueous K2CO3 solution (100 mL). The dispersed insoluble material was removed by vacuum filtration using a Celite® pad. The organic layer was separated, and the aqueous layer was extracted with CH2Cl2 (3×50 mL), the combined organic fractions were washed with water (20 mL) and dried over Na2SO4. The solvent was removed under reduced pressure to afford the crude product, which was purified by column chromatography (silica gel/ethyl acetate: petroleum ether 1:5) afforded 4 (776 mg, 40percent) as a light yellow solid. |
76% | With titanium tetrachloride; zinc In tetrahydrofuran at -78℃; Inert atmosphere; Reflux | 4,4'dibromobenzophenone(3.4 g, 10 mmol, 1.0 eq), zinc dust (1.6 g, 24 mmol, 2.4 eq) and 60 mL of dry tetrahydrofuran wereadded to a 250 mL threeneckedflask. After nitrogen was purged, the mixture was cooled in an acetone / liquid nitrogen bathat 78° C. TiCl4 (2.3 g, 12 mmol, 1.2 eq) was then slowly injected through the syringe into the reaction system. Aftercompletion of the system, the system was allowed to stand at room temperature for half an hour and then refluxed overnight.The reaction solution was stopped by filtration through a reduced pressure silica gel column to remove inorganic salts such aszinc and titanium. The filtrate was collected and spindriedto obtain a crude product which was recrystallized from methanol to give 2.5 g of white crystals in 76percent yield. |
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