pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20)-heptaen-13-one

• ChemBase ID: 178284
• Molecular Formular: C20H16O
• Molecular Mass: 272.34044
• Monoisotopic Mass: 272.12011513
• SMILES: c1ccc2c(c1)c1c3c(c2)ccc2c3C(CC1)CCC2=O
• Canonical SMILES: O=C1CCC2c3c1ccc1c3c(CC2)c2c(c1)cccc2
• InChI: InChI=1S/C20H16O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-4,6,9,11-12H,5,7-8,10H2
• InChIKey: CXZLQXBUKJCILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(19),2,4,6,8,10,12(20)-heptaen-13-one
• IUPAC Traditional name: pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(19),2,4,6,8,10,12(20)-heptaen-13-one
• Synonyms: 1,11,12,12a-Tetrahydro-benzo[a]pyren-3(2H)-one; 1,11,12,12a-Tetrahydro-benzopyren-3-one

Database IDs

• CAS Number: 853925-19-6
• PubChem SID: 164234194
• PubChem CID: 71752416

CALCULATED PROPERTIES

• Acid pKa: 16.410458
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5967927
• LogD (pH = 7.4): 4.5967927
• Log P: 4.5967927
• Molar Refractivity: 85.0147 cm^3
• Polarizability: 35.111057 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - T293040

Benzopyrene (B205800) derivative.