2-(tetraphen-7-yl)(1,2-13C2)acetonitrile

• ChemBase编号: 161202
• 分子式: C20H13N
• 平均质量: 269.30922968
• 单一同位素质量: 269.1115091
• SMILES: c1ccc2c(c1)cc1c(ccc3c1cccc3)c2[13CH2][13C]#N
• Canonical SMILES: N#[13C][13CH2]c1c2ccc3c(c2cc2c1cccc2)cccc3
• InChI: InChI=1S/C20H13N/c21-12-11-19-17-8-4-2-6-15(17)13-20-16-7-3-1-5-14(16)9-10-18(19)20/h1-10,13H,11H2/i11+1,12+1
• InChIKey: GHUUNAACTDWPKC-ALQHTKJJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tetraphen-7-yl)(1,2-^1^3C₂)acetonitrile
• IUPAC传统名: 2-(tetraphen-7-yl)(1,2-^1^3C₂)acetonitrile
• 别名: Benz[a]anthracene-7-acetonitrile-13C2

登记号

• PubChem SID: 162255337
• PubChem CID: 71313668

理论计算性质

• Acid pKa: 13.327609
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.6373734
• LogD (pH = 7.4): 4.6373725
• Log P: 4.6373734
• 摩尔折射率: 85.6955 cm^3
• 极化性: 36.82537 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B183582

Benzanthracene derivative. Intermediate in the synthesis of growth-inhibitory polycyclic compounds.

参考文献

• Badger, G. M. & Cook, J. W.; J. Chem. Soc. 409 (1940)