4-[(E)-2-{4-[(E)-2-(4-cyanophenyl)ethenyl]phenyl}ethenyl]benzonitrile

• ChemBase ID: 288304
• Molecular Formular: C24H16N2
• Molecular Mass: 332.39724
• Monoisotopic Mass: 332.13134852
• SMILES: N#Cc1ccc(/C=C/c2ccc(/C=C/c3ccc(cc3)C#N)cc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)/C=C/c1ccc(cc1)/C=C/c1ccc(cc1)C#N
• InChI: InChI=1S/C24H16N2/c25-17-23-13-9-21(10-14-23)7-5-19-1-2-20(4-3-19)6-8-22-11-15-24(18-26)16-12-22/h1-16H/b7-5+,8-6+
• InChIKey: KIAAMJMIIHTGBH-KQQUZDAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-{4-[(E)-2-(4-cyanophenyl)ethenyl]phenyl}ethenyl]benzonitrile
• IUPAC Traditional name: 4-[(E)-2-{4-[(E)-2-(4-cyanophenyl)ethenyl]phenyl}ethenyl]benzonitrile
• Synonyms: 4,4'-(1,4-Phenylenebis(ethene-2,1-diyl))dibenzonitrile

Database IDs

• CAS Number: 13001-40-6
• PubChem SID: 180673835
• PubChem CID: 5379112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3651204
• LogD (pH = 7.4): 6.3651204
• Log P: 6.3651204
• Molar Refractivity: 108.4108 cm^3
• Polarizability: 40.48085 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%