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CAS No. : | 1161009-89-7 | MDL No. : | MFCD30187275 |
Formula : | C31H27BO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GPTMWZAAIQOCLM-UHFFFAOYSA-N |
M.W : | 442.36 | Pubchem ID : | 69676279 |
Synonyms : |
|
Num. heavy atoms : | 34 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.23 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 139.22 |
TPSA : | 18.46 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.77 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 7.36 |
Log Po/w (WLOGP) : | 6.33 |
Log Po/w (MLOGP) : | 5.27 |
Log Po/w (SILICOS-IT) : | 6.49 |
Consensus Log Po/w : | 5.09 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -7.68 |
Solubility : | 0.00000933 mg/ml ; 0.0000000211 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -7.58 |
Solubility : | 0.0000117 mg/ml ; 0.0000000265 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -11.68 |
Solubility : | 0.0000000009 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 5.05 |
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 |
---|---|---|
96% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate In toluene for 16 h; Reflux | a Synthesis of 4-bromos iro-9,9'-bifluorene ( -1) 60 g (152 mmol) 4-bromospiro-9,9'-bifluorene, 47.2 g (182.1 mmol) bis- pinacolatediboron, 3.72 g (4.55 mmol) 1,1'-bis(diphenylphosphino)- ferrocene-palladium(ll)dichloride dichloromethane complex, 44.7 (455 mmol) potassium acetate and 600 ml of toluene is heated under reflux for 16 h. After cooling, 200 ml of water are added, the mixture is stirred for a further 30 min., the organic phase is separated off, filtered through a short Celite bed, and the solvent is then removed in vacuum. The residue is recrystallised several times from heptanes/toluene. Yield: 67.1g, 96percent. |
82.1% | With potassium acetate In 1,4-dioxane at 100℃; for 12 h; Inert atmosphere | Synthesis of Compound 02; The following reagents:dioxane: 140 mL,Compound 01: 7.00 g (17.7 mmol) ,bispinacolatodiboron : 6.75 g (26.6 mmol),potassium acetate: 3.47 g (35.4 mmol), andbis (triphenylphosphine ) palladium ( II ) dichloride: 621 mg(0.885 mmol)were put in a reaction vessel. The reaction solution was stirred at 100°C for 12 hr under a nitrogen atmosphere. It was confirmed by thin layer chromatography that the raw materials disappeared, and instead, a new compound was produced.[0103] The reaction solution was cooled to roomtemperature and was then concentrated under reduced pressure, followed by purification by silica gel column chromatography (eluent: toluene/heptane=l : 1 ) . The target fraction was concentrated, followed by extraction with methanol to obtain 6.43 g (14.5 mmol, yield: 82.1percent) of Compound 02. Theresulting compound was detected as a peak at m/z = 442 by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) to confirm being the target compound . |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 0.5 h; Stage #2: at -78 - 20℃; for 12 h; |
4-Bromo-9,9'-spirobifluorene (2.5 g, 6.4 mmol) was dissolved in 90 mL of anhydrous THF solution and cooled to -78 °C. Then, 2 M n-BuLi (7 mL,14 mmol) was dropped slowly. After stirring at -78 °C for 30 min, 2-isopropoxy-4,4',5,5'-tetramethyl-[1-3]dioxaborolane (2.75 mL, 14 mmol) was added in one portion. The resulting mixture was stirred for another 12 h and gradually warmed to room temperature. The reaction was quenched with water and extracted with ethyl acetate and water. The organic layer was dried with anhydrous MgSO4 and filtered. The solution was evaporated. Then, the residue was purified by recrystallized from chloroform/ethanolto give a white powder. (2.08 g, Yield 73percent) 1H NMR (300 MHz,DMSO): δ (ppm) 8.72-8.74 (d, 1H), 7.68-7.73 (t, 3H), 7.17-7.25 (q,3H), 6.92-6.97 (t, 4H), 6.56-6.66 (m, 4H), 1.32-1.39 (d, 12H). |
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