2-(anthracen-9-ylmethylidene)propanedinitrile

• ChemBase ID: 15935
• Molecular Formular: C18H10N2
• Molecular Mass: 254.2854
• Monoisotopic Mass: 254.08439833
• SMILES: C(#N)C(=Cc1c2c(cc3ccccc13)cccc2)C#N
• Canonical SMILES: N#CC(=Cc1c2ccccc2cc2c1cccc2)C#N
• InChI: InChI=1S/C18H10N2/c19-11-13(12-20)9-18-16-7-3-1-5-14(16)10-15-6-2-4-8-17(15)18/h1-10H
• InChIKey: RDMANBWYQHJIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(anthracen-9-ylmethylidene)propanedinitrile
• IUPAC Traditional name: 2-(anthracen-9-ylmethylidene)propanedinitrile
• Synonyms: (9-Anthrylmethylene)malononitrile

Database IDs

• CAS Number: 55490-87-4
• MDL Number: MFCD00176107
• PubChem SID: 160979242
• PubChem CID: 41459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.151514
• LogD (pH = 7.4): 4.151514
• Log P: 4.151514
• Molar Refractivity: 79.9932 cm^3
• Polarizability: 32.43007 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%