5-(2-{4-[(2-butyl-4-chloro-1H-imidazol-1-yl)methyl]phenyl}phenyl)-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 179316
• Molecular Formular: C40H35ClN6
• Molecular Mass: 635.1991
• Monoisotopic Mass: 634.26117283
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1)Cl)CCCC)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• InChI: InChI=1S/C40H35ClN6/c1-2-3-23-38-42-37(41)29-46(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)39-43-44-45-47(39)40(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,29H,2-3,23,28H2,1H3
• InChIKey: LWPPQPQHKFWWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(2-butyl-4-chloro-1H-imidazol-1-yl)methyl]phenyl}phenyl)-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-{4-[(2-butyl-4-chloroimidazol-1-yl)methyl]phenyl}phenyl)-1-(triphenylmethyl)-1,2,3,4-tetrazole
• Synonyms: 5-[4'-[(2-Butyl-4-chloro-1H-imidazol-1-yl)methyl][1,1'-biphenyl]-2-yl]-1-(triphenylmethyl)-1H-tetrazole; N-Trityl-deshydroxymethyl Losartan

Database IDs

• CAS Number: 1216502-96-3
• PubChem SID: 164235226
• PubChem CID: 57369352

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.498798
• LogD (pH = 7.4): 10.54764
• Log P: 10.548302
• Molar Refractivity: 215.4224 cm^3
• Polarizability: 74.638504 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - T887825

Intermediate in the preparation of Losartan impurities