4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene

• ChemBase ID: 85222
• Molecular Formular: C21H18Br2
• Molecular Mass: 430.17562
• Monoisotopic Mass: 427.97752458
• SMILES: BrC1C=C(c2ccccc2)C2CC1C(=CC2Br)c1ccccc1
• Canonical SMILES: BrC1C=C(C2CC1C(=CC2Br)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H18Br2/c22-20-12-16(14-7-3-1-4-8-14)18-11-19(20)17(13-21(18)23)15-9-5-2-6-10-15/h1-10,12-13,18-21H,11H2
• InChIKey: GZMSWWLYOVNSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene
• IUPAC Traditional name: 4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene
• Synonyms: 4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene

Database IDs

• MDL Number: MFCD00832239
• PubChem SID: 162072338
• PubChem CID: 622976

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.3047066
• LogD (pH = 7.4): 6.3047066
• Log P: 6.3047066
• Molar Refractivity: 105.4352 cm^3
• Polarizability: 39.90941 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false