pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9,16(20),17-heptaen-11-one

• ChemBase ID: 109928
• Molecular Formular: C20H16O
• Molecular Mass: 272.34044
• Monoisotopic Mass: 272.12011513
• SMILES: O=C1C=C2C=c3ccccc3=C3C=CC4=C(C1CCC4)C23
• Canonical SMILES: O=C1C=C2C=c3ccccc3=C3C2C2=C(CCCC12)C=C3
• InChI: InChI=1S/C20H16O/c21-18-11-14-10-13-4-1-2-6-15(13)16-9-8-12-5-3-7-17(18)19(12)20(14)16/h1-2,4,6,8-11,17,20H,3,5,7H2
• InChIKey: MZMLMSJBYUYUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9,16(20),17-heptaen-11-one
• IUPAC Traditional name: pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9,16(20),17-heptaen-11-one
• Synonyms: 4-KETO-1,2,3,4-TETRAHYDROBENZPYRENE

Database IDs

• PubChem SID: 162106320
• PubChem CID: 44135610

CALCULATED PROPERTIES

• Acid pKa: 16.02198
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.417169
• LogD (pH = 7.4): 2.417169
• Log P: 2.417169
• Molar Refractivity: 91.2526 cm^3
• Polarizability: 32.357136 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213050

MP Biomedicals Rare Chemical collection