5,14-dibromotetracyclo[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: 112035
• Molecular Formular: C17H8Br2O
• Molecular Mass: 388.05282
• Monoisotopic Mass: 385.89418888
• SMILES: Brc1ccc2c(c1)C(=O)c1cccc3c1c2ccc3Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)c1c3c2ccc(c3ccc1)Br
• InChI: InChI=1S/C17H8Br2O/c18-9-4-5-10-11-6-7-15(19)12-2-1-3-13(16(11)12)17(20)14(10)8-9/h1-8H
• InChIKey: XBZKJGBIPSQKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,14-dibromotetracyclo[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: 5,14-dibromotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
• Synonyms: 3,9-DIBROMO-7H-BENZ(D,E) ANTHRACEN-7-ONE

Database IDs

• CAS Number: 81-98-1
• PubChem SID: 162098125
• PubChem CID: 66498

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.63356
• LogD (pH = 7.4): 5.63356
• Log P: 5.63356
• Molar Refractivity: 87.4075 cm^3
• Polarizability: 35.47551 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222270

MP Biomedicals Rare Chemical collection