1,2-dibromo-8,16-dihydropyranthrene-8,16-dione

• ChemBase ID: 287542
• Molecular Formular: C30H12Br2O2
• Molecular Mass: 564.22308
• Monoisotopic Mass: 561.92040362
• SMILES: O=C1c2c(c3cc4ccc5c6c4c4c3c1ccc4cc6c1ccc(Br)c(Br)c1C5=O)cccc2
• Canonical SMILES: O=C1c2c(Br)c(Br)ccc2c2c3c1ccc1c3c3c(c2)ccc2c3c(c1)c1ccccc1C2=O
• InChI: InChI=1S/C30H12Br2O2/c31-22-10-9-16-21-12-14-5-7-18-25-20(15-3-1-2-4-17(15)29(18)33)11-13-6-8-19(26(21)24(13)23(14)25)30(34)27(16)28(22)32/h1-12H
• InChIKey: HJICBVMRKHYRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-8,16-dihydropyranthrene-8,16-dione
• IUPAC Traditional name: 1,2-dibromopyranthrene-8,16-dione
• Synonyms: 1,2-Dibromopyranthrene-8,16-dione

Database IDs

• CAS Number: 1324-35-2
• PubChem SID: 180673073
• PubChem CID: 3034675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.088098
• LogD (pH = 7.4): 8.088098
• Log P: 8.088098
• Molar Refractivity: 141.2756 cm^3
• Polarizability: 59.26738 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%