5,6,8,9,10,11-hexahydrotetraphen-11-one

• ChemBase ID: 148679
• Molecular Formular: C18H16O
• Molecular Mass: 248.31904
• Monoisotopic Mass: 248.12011513
• SMILES: c1ccc2c(c1)CCc1c2cc2c(c1)CCCC2=O
• Canonical SMILES: O=C1CCCc2c1cc1c(c2)CCc2c1cccc2
• InChI: InChI=1S/C18H16O/c19-18-7-3-5-13-10-14-9-8-12-4-1-2-6-15(12)16(14)11-17(13)18/h1-2,4,6,10-11H,3,5,7-9H2
• InChIKey: YVGXWBAAHRAVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,8,9,10,11-hexahydrotetraphen-11-one
• IUPAC Traditional name: 6,8,9,10-tetrahydro-5H-tetraphen-11-one
• Synonyms: 5,6,8,9-Tetrahydrobenz[a]anthracen-11(10H)-one; 5,6,8,9-四氢苯并[a]蒽-11(10H)-酮

Database IDs

• CAS Number: 1470-04-8
• MDL Number: MFCD00003597
• PubChem SID: 162242854
• PubChem CID: 619161

CALCULATED PROPERTIES

• Acid pKa: 16.761591
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.491467
• LogD (pH = 7.4): 4.491467
• Log P: 4.491467
• Molar Refractivity: 77.7431 cm^3
• Polarizability: 30.861578 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C18H16O