2-(4-{[6-(1-{[4-(2-carboxyphenyl)phenyl]methyl}-1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid

• ChemBase ID: 178124
• Molecular Formular: C46H38N4O4
• Molecular Mass: 710.81832
• Monoisotopic Mass: 710.28930572
• SMILES: c1(cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)O)CCC)c1n(c2ccccc2n1)Cc1ccc(cc1)c1ccccc1C(=O)O
• Canonical SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)c1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cccc2
• InChI: InChI=1S/C46H38N4O4/c1-3-10-42-48-43-29(2)25-34(26-41(43)49(42)27-30-17-21-32(22-18-30)35-11-4-6-13-37(35)45(51)52)44-47-39-15-8-9-16-40(39)50(44)28-31-19-23-33(24-20-31)36-12-5-7-14-38(36)46(53)54/h4-9,11-26H,3,10,27-28H2,1-2H3,(H,51,52)(H,53,54)
• InChIKey: CEZAWGSRRZSCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[6-(1-{[4-(2-carboxyphenyl)phenyl]methyl}-1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid
• IUPAC Traditional name: 2-(4-{[6-(1-{[4-(2-carboxyphenyl)phenyl]methyl}-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid
• Synonyms: Telmisartan Dimer Impurity; 4',4'''-[(4'-Methyl-2'-propyl[2,6'-bi-1H-benzimidazole]-1,1'-diyl)bis(methylene)]bis[1,1'-biphenyl]-2-carboxylic Acid

Database IDs

• CAS Number: 884330-14-7
• PubChem SID: 164234034
• PubChem CID: 59027207

CALCULATED PROPERTIES

• Acid pKa: 3.3602731
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 7.6123977
• LogD (pH = 7.4): 4.86267
• Log P: 8.340982
• Molar Refractivity: 221.4938 cm^3
• Polarizability: 85.90751 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T017025

An impurity of Telmisartan (T017000).