9-{4-[4-(9H-carbazol-9-yl)-2-methylphenyl]-3-methylphenyl}-9H-carbazole

• ChemBase ID: 798703
• Molecular Formular: C38H28N2
• Molecular Mass: 512.64232
• Monoisotopic Mass: 512.22524891
• SMILES: c1(cc(c(cc1)c1c(cc(cc1)n1c2c(cccc2)c2c1cccc2)C)C)n1c2c(cccc2)c2c1cccc2
• Canonical SMILES: Cc1cc(ccc1c1ccc(cc1C)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C38H28N2/c1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40/h3-24H,1-2H3
• InChIKey: LTUJKAYZIMMJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{4-[4-(9H-carbazol-9-yl)-2-methylphenyl]-3-methylphenyl}-9H-carbazole
• IUPAC Traditional name: 9-{4-[4-(carbazol-9-yl)-2-methylphenyl]-3-methylphenyl}carbazole
• Synonyms: 4,4'-bis(9-carbazolyl)-2,2'-dimethylbiphenyl

Database IDs

• CAS Number: 120260-01-7

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.645863
• LogD (pH = 7.4): 10.645863
• Log P: 10.645863
• Molar Refractivity: 186.0922 cm^3
• Polarizability: 71.723305 Å^3
• Polar Surface Area: 9.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%