triphenylmethyl 2-ethoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate

• ChemBase ID: 179311
• Molecular Formular: C62H48N6O3
• Molecular Mass: 925.08292
• Monoisotopic Mass: 924.37878943
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(ccc2)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C62H48N6O3/c1-2-70-60-63-56-39-23-38-55(59(69)71-62(50-30-15-6-16-31-50,51-32-17-7-18-33-51)52-34-19-8-20-35-52)57(56)67(60)44-45-40-42-46(43-41-45)53-36-21-22-37-54(53)58-64-65-66-68(58)61(47-24-9-3-10-25-47,48-26-11-4-12-27-48)49-28-13-5-14-29-49/h3-43H,2,44H2,1H3
• InChIKey: FOGQABKOFOOEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenylmethyl 2-ethoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: triphenylmethyl 2-ethoxy-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylate
• Synonyms: 2-Ethoxy-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid Triphenylmethyl Ester; N-Trityl Candesartan Trityl Ester

Database IDs

• CAS Number: 1215772-81-8
• PubChem SID: 164235221
• PubChem CID: 57369350

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 15.459817
• LogD (pH = 7.4): 15.4598875
• Log P: 15.459888
• Molar Refractivity: 305.003 cm^3
• Polarizability: 110.60757 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T887220

Candesartan derivative.