2-(4-{[(diphenylmethylidene)imino]oxo}phenyl)-2,2-diphenylacetonitrile

• ChemBase ID: 83415
• Molecular Formular: C33H24N2O
• Molecular Mass: 464.55646
• Monoisotopic Mass: 464.1888634
• SMILES: [N+](=C(\c1ccccc1)/c1ccccc1)(/c1ccc(cc1)C(c1ccccc1)(c1ccccc1)C#N)\[O-]
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)c1ccc(cc1)/[N+](=C(/c1ccccc1)\c1ccccc1)/[O-]
• InChI: InChI=1S/C33H24N2O/c34-25-33(28-17-9-3-10-18-28,29-19-11-4-12-20-29)30-21-23-31(24-22-30)35(36)32(26-13-5-1-6-14-26)27-15-7-2-8-16-27/h1-24H
• InChIKey: HORHGZZWFKFMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(diphenylmethylidene)imino]oxo}phenyl)-2,2-diphenylacetonitrile
• IUPAC Traditional name: 2-{4-[(diphenylmethylidene)iminooxo]phenyl}-2,2-diphenylacetonitrile
• Synonyms: {4-[cyano(diphenyl)methyl]phenyl}(diphenylmethylidene)ammoniumolate

Database IDs

• MDL Number: MFCD00100742
• PubChem SID: 162070533
• PubChem CID: 2780258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.072115
• LogD (pH = 7.4): 8.072437
• Log P: 8.072441
• Molar Refractivity: 155.6532 cm^3
• Polarizability: 55.399086 Å^3
• Polar Surface Area: 52.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false