1-phenyl-2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,3-benzodiazole

• ChemBase ID: 798412
• Molecular Formular: C25H25BN2O2
• Molecular Mass: 396.2892
• Monoisotopic Mass: 396.20090845
• SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1)c1n(c2c(n1)cccc2)c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)c1nc2c(n1c1ccccc1)cccc2
• InChI: InChI=1S/C25H25BN2O2/c1-24(2)25(3,4)30-26(29-24)19-12-10-11-18(17-19)23-27-21-15-8-9-16-22(21)28(23)20-13-6-5-7-14-20/h5-17H,1-4H3
• InChIKey: IFFQSTWSRPRHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-phenyl-2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzodiazole
• Synonyms: 3-(1-phenyl-1h-benzimidazole-2-yl)phenylboronic acid pinacol ester

Database IDs

• CAS Number: 952514-86-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.164228
• LogD (pH = 7.4): 7.2230926
• Log P: 7.2239
• Molar Refractivity: 134.7188 cm^3
• Polarizability: 49.020794 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%