4-[bis(4-cyanophenyl)methyl]benzonitrile

• ChemBase ID: 173822
• Molecular Formular: C22H13N3
• Molecular Mass: 319.35872
• Monoisotopic Mass: 319.11094743
• SMILES: c1cc(ccc1C(c1ccc(cc1)C#N)c1ccc(cc1)C#N)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)c1ccc(cc1)C#N
• InChI: InChI=1S/C22H13N3/c23-13-16-1-7-19(8-2-16)22(20-9-3-17(14-24)4-10-20)21-11-5-18(15-25)6-12-21/h1-12,22H
• InChIKey: NIJQDIWAJCTWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(4-cyanophenyl)methyl]benzonitrile
• IUPAC Traditional name: 4-[bis(4-cyanophenyl)methyl]benzonitrile
• Synonyms: Letrozole Impurity; 4,4',4''-Methylidynetrisbenzonitrile (Letrozole Impurity)

Database IDs

• CAS Number: 113402-31-6
• PubChem SID: 164229732
• PubChem CID: 29933425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0541515
• LogD (pH = 7.4): 5.0541515
• Log P: 5.0541515
• Molar Refractivity: 97.6036 cm^3
• Polarizability: 36.80406 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M312950

Letrozole isomeric impurity.