2,3-bis[3-(1-cyano-1-methylethyl)-5-methylphenyl]-2-methylpropanenitrile

• ChemBase ID: 166691
• Molecular Formular: C26H29N3
• Molecular Mass: 383.52856
• Monoisotopic Mass: 383.23614794
• SMILES: c1c(cc(cc1C(C)(C)C#N)C(Cc1cc(cc(c1)C)C(C)(C)C#N)(C)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)C
• InChI: InChI=1S/C26H29N3/c1-18-8-20(12-21(9-18)24(3,4)15-27)14-26(7,17-29)23-11-19(2)10-22(13-23)25(5,6)16-28/h8-13H,14H2,1-7H3
• InChIKey: DSWIROKRYFYWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis[3-(1-cyano-1-methylethyl)-5-methylphenyl]-2-methylpropanenitrile
• IUPAC Traditional name: 2,3-bis[3-(1-cyano-1-methylethyl)-5-methylphenyl]-2-methylpropanenitrile
• Synonyms: α1-[[3-(1-Cyano-1-methylethyl)-5-methylphenyl]methyl]-α1,α3,α3,5-tetramethyl-1,3-benzenediacetonitrile; Didestriazole Anastrozole Dimer Impurity

Database IDs

• CAS Number: 918312-71-7
• PubChem SID: 162260824
• PubChem CID: 16005483

CALCULATED PROPERTIES

• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9625545
• LogD (pH = 7.4): 6.9625545
• Log P: 6.9625545
• Molar Refractivity: 118.9236 cm^3
• Polarizability: 45.096024 Å^3

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - D297760

Anastrozole Dimer Impurity (A637440) derivative.