2,3-diphenylbutanedinitrile

• ChemBase ID: 110395
• Molecular Formular: C16H12N2
• Molecular Mass: 232.27988
• Monoisotopic Mass: 232.10004839
• SMILES: N#CC(C(C#N)c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC(C(c1ccccc1)C#N)c1ccccc1
• InChI: InChI=1S/C16H12N2/c17-11-15(13-7-3-1-4-8-13)16(12-18)14-9-5-2-6-10-14/h1-10,15-16H
• InChIKey: KJPHABUGXMBVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenylbutanedinitrile
• IUPAC Traditional name: 2,3-diphenylbutanedinitrile
• Synonyms: meso-1,2-DICYANO-1,2-DIPHENYLETHANE

Database IDs

• PubChem SID: 162106375
• PubChem CID: 224181

CALCULATED PROPERTIES

• Acid pKa: 12.180743
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.070995
• LogD (pH = 7.4): 3.0709882
• Log P: 3.0709953
• Molar Refractivity: 70.8346 cm^3
• Polarizability: 26.994713 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214839

MP Biomedicals Rare Chemical collection