4-[bis(4-cyanophenyl)methyl]benzonitrile

• ChemBase编号: 173822
• 分子式: C22H13N3
• 平均质量: 319.35872
• 单一同位素质量: 319.11094743
• SMILES: c1cc(ccc1C(c1ccc(cc1)C#N)c1ccc(cc1)C#N)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)c1ccc(cc1)C#N
• InChI: InChI=1S/C22H13N3/c23-13-16-1-7-19(8-2-16)22(20-9-3-17(14-24)4-10-20)21-11-5-18(15-25)6-12-21/h1-12,22H
• InChIKey: NIJQDIWAJCTWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[bis(4-cyanophenyl)methyl]benzonitrile
• IUPAC传统名: 4-[bis(4-cyanophenyl)methyl]benzonitrile
• 别名: Letrozole Impurity; 4,4',4''-Methylidynetrisbenzonitrile (Letrozole Impurity)

登记号

• CAS号: 113402-31-6
• PubChem SID: 164229732
• PubChem CID: 29933425

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0541515
• LogD (pH = 7.4): 5.0541515
• Log P: 5.0541515
• 摩尔折射率: 97.6036 cm^3
• 极化性: 36.80406 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M312950

Letrozole isomeric impurity.