2-chloro-5,6-diphenylpyridine-3-carbonitrile

• ChemBase ID: 241571
• Molecular Formular: C18H11ClN2
• Molecular Mass: 290.74634
• Monoisotopic Mass: 290.06107604
• SMILES: n1c(c(cc(c1Cl)C#N)c1ccccc1)c1ccccc1
• Canonical SMILES: N#Cc1cc(c2ccccc2)c(nc1Cl)c1ccccc1
• InChI: InChI=1S/C18H11ClN2/c19-18-15(12-20)11-16(13-7-3-1-4-8-13)17(21-18)14-9-5-2-6-10-14/h1-11H
• InChIKey: SDEOLWQRKGNJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6-diphenylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5,6-diphenylpyridine-3-carbonitrile
• Synonyms: 2-chloro-5,6-diphenylpyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD22421903
• PubChem SID: 164297481
• PubChem CID: 59179317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1161923
• LogD (pH = 7.4): 5.1161923
• Log P: 5.1161923
• Molar Refractivity: 85.3892 cm^3
• Polarizability: 35.23747 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 4.271

Product Information

• Purity: 95%