2-(3-{1-cyano-2-[3-(1-cyano-1-methylethyl)-5-methylphenyl]ethyl}-5-methylphenyl)-2-methylpropanenitrile

• ChemBase ID: 166692
• Molecular Formular: C25H27N3
• Molecular Mass: 369.50198
• Monoisotopic Mass: 369.22049788
• SMILES: c1c(cc(cc1C(C)(C)C#N)C(Cc1cc(cc(c1)C)C(C)(C)C#N)C#N)C
• Canonical SMILES: N#CC(c1cc(C)cc(c1)C(C#N)(C)C)Cc1cc(C)cc(c1)C(C#N)(C)C
• InChI: InChI=1S/C25H27N3/c1-17-7-19(12-22(9-17)24(3,4)15-27)11-21(14-26)20-8-18(2)10-23(13-20)25(5,6)16-28/h7-10,12-13,21H,11H2,1-6H3
• InChIKey: ZVTJBNITRSOQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-cyano-2-[3-(1-cyano-1-methylethyl)-5-methylphenyl]ethyl}-5-methylphenyl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(3-{1-cyano-2-[3-(1-cyano-1-methylethyl)-5-methylphenyl]ethyl}-5-methylphenyl)-2-methylpropanenitrile
• Synonyms: α1-[[3-(1-Cyanoethyl)-5-methylphenyl]methyl]-α1,α3,α3,5-tetramethyl-1,3-benzenediacetonitrile; Di-destriazole Desmethyl Anastrozole Dimer Impurity

Database IDs

• PubChem SID: 162260825
• PubChem CID: 71315828

CALCULATED PROPERTIES

• Acid pKa: 14.834951
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.40654
• LogD (pH = 7.4): 6.40654
• Log P: 6.40654
• Molar Refractivity: 114.4226 cm^3
• Polarizability: 43.25079 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate

DETAILS

Toronto Research Chemicals - D297765

Anastrozole Dimer Impurity (A637440) derivative.