tetraphene-7,12-dicarbaldehyde

• ChemBase ID: 76463
• Molecular Formular: C20H12O2
• Molecular Mass: 284.30808
• Monoisotopic Mass: 284.08372962
• SMILES: O=Cc1c2c3ccccc3ccc2c(c2ccccc12)C=O
• Canonical SMILES: O=Cc1c2ccc3c(c2c(c2c1cccc2)C=O)cccc3
• InChI: InChI=1S/C20H12O2/c21-11-18-15-7-3-4-8-16(15)19(12-22)20-14-6-2-1-5-13(14)9-10-17(18)20/h1-12H
• InChIKey: VUJRBHIBORKESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraphene-7,12-dicarbaldehyde
• IUPAC Traditional name: tetraphene-7,12-dicarbaldehyde
• Synonyms: Benz[a]anthracene-7,12-dicarboxaldehyde

Database IDs

• CAS Number: 19926-22-8
• MDL Number: MFCD01668044
• PubChem SID: 162041367
• PubChem CID: 146677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3666806
• LogD (pH = 7.4): 4.3666806
• Log P: 4.3666806
• Molar Refractivity: 88.5766 cm^3
• Polarizability: 36.93667 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true