14-{8-oxotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl}tetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

• ChemBase ID: 110281
• Molecular Formular: C34H18O2
• Molecular Mass: 458.50552
• Monoisotopic Mass: 458.13067982
• SMILES: O=C1c2ccccc2c2c3c1cccc3c(cc2)c1c2cccc3C(=O)c4ccccc4c(cc1)c23
• Canonical SMILES: O=C1c2ccccc2c2c3c1cccc3c(cc2)c1ccc2c3c1cccc3C(=O)c1c2cccc1
• InChI: InChI=1S/C34H18O2/c35-33-27-9-3-1-7-19(27)25-17-15-21(23-11-5-13-29(33)31(23)25)22-16-18-26-20-8-2-4-10-28(20)34(36)30-14-6-12-24(22)32(26)30/h1-18H
• InChIKey: ZSNLOGRWRVNZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-{8-oxotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl}tetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
• IUPAC Traditional name: 14-{8-oxotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl}tetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
• Synonyms: (3,3'-BI-7H-BENZ(DE)ANTHRACENE)-7,7'-DIONE TECHNICAL GRADE

Database IDs

• CAS Number: 116-96-1
• PubChem SID: 162096452
• PubChem CID: 67010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.86609
• LogD (pH = 7.4): 7.86609
• Log P: 7.86609
• Molar Refractivity: 143.402 cm^3
• Polarizability: 61.517002 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05214415

MP Biomedicals Rare Chemical collection