2-[(4-phenylphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 61394
• Molecular Formular: C20H16N2
• Molecular Mass: 284.35444
• Monoisotopic Mass: 284.13134852
• SMILES: n1c([nH]c2c1cccc2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H16N2/c1-2-6-16(7-3-1)17-12-10-15(11-13-17)14-20-21-18-8-4-5-9-19(18)22-20/h1-13H,14H2,(H,21,22)
• InChIKey: MZOYCNRIPAARRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-phenylphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(4-phenylphenyl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-(Biphenyl-4-ylmethyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD01171481
• PubChem SID: 162027135
• PubChem CID: 12558943

CALCULATED PROPERTIES

• Acid pKa: 12.249836
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3701677
• LogD (pH = 7.4): 4.851709
• Log P: 4.864134
• Molar Refractivity: 89.2673 cm^3
• Polarizability: 37.218502 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false