2,2-diphenylpentanenitrile

• ChemBase ID: 110352
• Molecular Formular: C17H17N
• Molecular Mass: 235.32358
• Monoisotopic Mass: 235.13609955
• SMILES: CCCC(C#N)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCC(c1ccccc1)(c1ccccc1)C#N
• InChI: InChI=1S/C17H17N/c1-2-13-17(14-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13H2,1H3
• InChIKey: TTZNNJWAZPMWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenylpentanenitrile
• IUPAC Traditional name: 2,2-diphenylpentanenitrile
• Synonyms: DIPHENYLVALERONITRILE

Database IDs

• CAS Number: 29949-16-4
• PubChem SID: 162095796
• PubChem CID: 292520

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.790885
• LogD (pH = 7.4): 4.790885
• Log P: 4.790885
• Molar Refractivity: 85.2118 cm^3
• Polarizability: 29.043621 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214645

MP Biomedicals Rare Chemical collection