2-bromo-4-tert-butyl-1-(4-tert-butylphenyl)benzene

• ChemBase ID: 180514
• Molecular Formular: C20H25Br
• Molecular Mass: 345.3165
• Monoisotopic Mass: 344.1139628
• SMILES: c1(c(cc(cc1)C(C)(C)C)Br)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: Brc1cc(ccc1c1ccc(cc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C20H25Br/c1-19(2,3)15-9-7-14(8-10-15)17-12-11-16(13-18(17)21)20(4,5)6/h7-13H,1-6H3
• InChIKey: OPPSYCGZHQVDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-tert-butyl-1-(4-tert-butylphenyl)benzene
• IUPAC Traditional name: 2-bromo-4-tert-butyl-1-(4-tert-butylphenyl)benzene
• Synonyms: 2-Bromo-4,4'-di-tert-butyl-biphenyl

Database IDs

• CAS Number: 70728-89-1
• PubChem SID: 164236424
• PubChem CID: 12541264

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.4793363
• LogD (pH = 7.4): 7.4793363
• Log P: 7.4793363
• Molar Refractivity: 96.1488 cm^3
• Polarizability: 38.49958 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false