4-(4-phenylphenyl)-2,3-dihydro-1H-1,5-benzodiazepine

• ChemBase ID: 73567
• Molecular Formular: C21H18N2
• Molecular Mass: 298.38102
• Monoisotopic Mass: 298.14699859
• SMILES: N1=C(c2ccc(cc2)c2ccccc2)CCNc2ccccc12
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)C1=Nc2ccccc2NCC1
• InChI: InChI=1S/C21H18N2/c1-2-6-16(7-3-1)17-10-12-18(13-11-17)19-14-15-22-20-8-4-5-9-21(20)23-19/h1-13,22H,14-15H2
• InChIKey: JRUYMXUUBSYDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenylphenyl)-2,3-dihydro-1H-1,5-benzodiazepine
• IUPAC Traditional name: 2-(4-phenylphenyl)-4,5-dihydro-3H-1,5-benzodiazepine
• Synonyms: 4-Biphenyl-4-yl-2,3-dihydro-1H-1,5-benzodiazepine

Database IDs

• MDL Number: MFCD06245434
• PubChem SID: 162038486
• PubChem CID: 2771744

CALCULATED PROPERTIES

• Acid pKa: 10.767415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.750097
• LogD (pH = 7.4): 4.750974
• Log P: 4.750997
• Molar Refractivity: 98.6767 cm^3
• Polarizability: 37.673115 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant