pentacyclo[10.7.1.0^{2,7}.0^{9,20}.0^{13,18}]icosa-2(7),3,5,9(20),13(18),14,16-heptaene-8,19-dione

• ChemBase ID: 57643
• Molecular Formular: C20H14O2
• Molecular Mass: 286.32396
• Monoisotopic Mass: 286.09937969
• SMILES: C1(=O)c2c(C3C4=C1CCC4c1c(C3=O)cccc1)cccc2
• Canonical SMILES: O=C1c2ccccc2C2C3=C(C(=O)c4c(C13)cccc4)CC2
• InChI: InChI=1S/C20H14O2/c21-19-15-8-4-2-6-12(15)18-17-13(9-10-16(17)19)11-5-1-3-7-14(11)20(18)22/h1-8,13,18H,9-10H2
• InChIKey: RPNFFALBIIRQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[10.7.1.0^{2,7}.0^{9,20}.0^{13,18}]icosa-2(7),3,5,9(20),13(18),14,16-heptaene-8,19-dione
• IUPAC Traditional name: pentacyclo[10.7.1.0^{2,7}.0^{9,20}.0^{13,18}]icosa-2(7),3,5,9(20),13(18),14,16-heptaene-8,19-dione
• Synonyms: 4b,5,6,11b-Tetrahydrobenzo[e]aceanthrylene-7,12-dione

Database IDs

• MDL Number: MFCD13248705
• PubChem SID: 162062406
• PubChem CID: 46318266

CALCULATED PROPERTIES

• Acid pKa: 11.171586
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3232625
• LogD (pH = 7.4): 3.32319
• Log P: 3.3232634
• Molar Refractivity: 85.5005 cm^3
• Polarizability: 32.335045 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false