5-[2-(4-methylphenyl)phenyl]-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 797228
• Molecular Formular: C33H26N4
• Molecular Mass: 478.58634
• Monoisotopic Mass: 478.21574685
• SMILES: n1(nnnc1c1ccccc1c1ccc(cc1)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H26N4/c1-25-21-23-26(24-22-25)30-19-11-12-20-31(30)32-34-35-36-37(32)33(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3
• InChIKey: ZSBYTGRKIKIRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-methylphenyl)phenyl]-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[2-(4-methylphenyl)phenyl]-1-(triphenylmethyl)-1,2,3,4-tetrazole
• Synonyms: 5-(4'-Methyl-[1,1'-biphenyl]-2-yl)-1-trityl-1H-tetrazole

Database IDs

• CAS Number: 124750-53-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.695084
• LogD (pH = 7.4): 8.695084
• Log P: 8.695084
• Molar Refractivity: 173.8638 cm^3
• Polarizability: 59.118927 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%