methyl 2-[4-({4-methyl-6-[1-(2H3)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazol-1-yl}methyl)phenyl]benzoate

• ChemBase ID: 174230
• Molecular Formular: C34H32N4O2
• Molecular Mass: 528.64348
• Monoisotopic Mass: 528.25252628
• SMILES: c1cccc2c1nc(n2C)c1cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)OC)CCC
• Canonical SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)OC)cc(cc2C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C34H32N4O2/c1-5-10-31-36-32-22(2)19-25(33-35-28-13-8-9-14-29(28)37(33)3)20-30(32)38(31)21-23-15-17-24(18-16-23)26-11-6-7-12-27(26)34(39)40-4/h6-9,11-20H,5,10,21H2,1-4H3
• InChIKey: HJCCZIABCSDUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-({4-methyl-6-[1-(^2H₃)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazol-1-yl}methyl)phenyl]benzoate
• IUPAC Traditional name: methyl 2-[4-({4-methyl-6-[1-(^2H₃)methyl-1,3-benzodiazol-2-yl]-2-propyl-1,3-benzodiazol-1-yl}methyl)phenyl]benzoate
• Synonyms: 4'-[(1,4'-Dimethyl-2'-propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic Acid-d3 Methyl Ester; Methyl 4'-[[2-n-Propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylate-d3

Database IDs

• CAS Number: 1189944-53-3
• PubChem SID: 164230140
• PubChem CID: 45039894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.462524
• LogD (pH = 7.4): 8.15292
• Log P: 8.17465
• Molar Refractivity: 169.2579 cm^3
• Polarizability: 65.211845 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid