1-(phenanthren-9-yl)-3-phenylprop-2-en-1-one

• ChemBase ID: 84890
• Molecular Formular: C23H16O
• Molecular Mass: 308.37254
• Monoisotopic Mass: 308.12011513
• SMILES: O=C(c1cc2ccccc2c2ccccc12)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cc2ccccc2c2c1cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C23H16O/c24-23(15-14-17-8-2-1-3-9-17)22-16-18-10-4-5-11-19(18)20-12-6-7-13-21(20)22/h1-16H
• InChIKey: OWQHHVXZBUZKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenanthren-9-yl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(phenanthren-9-yl)-3-phenylprop-2-en-1-one
• Synonyms: 1-(9-phenanthryl)-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00208210
• PubChem SID: 162072006
• PubChem CID: 5712130

CALCULATED PROPERTIES

• Acid pKa: 16.61848
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.869279
• LogD (pH = 7.4): 5.869279
• Log P: 5.869279
• Molar Refractivity: 99.7774 cm^3
• Polarizability: 40.688206 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false