2-methyl-9-(propan-2-yl)tetraphene

• ChemBase编号: 171928
• 分子式: C22H20
• 平均质量: 284.3942
• 单一同位素质量: 284.15650064
• SMILES: c12c(ccc3c1cc(cc3)C)cc1c(c2)ccc(c1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)c1cc3ccc(cc3cc1cc2)C(C)C
• InChI: InChI=1S/C22H20/c1-14(2)17-7-8-18-13-22-19(12-20(18)11-17)9-6-16-5-4-15(3)10-21(16)22/h4-14H,1-3H3
• InChIKey: FRJARKBQSCFUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(propan-2-yl)tetraphene
• IUPAC传统名: 9-isopropyl-2-methyltetraphene
• 别名: 2-methyl-9-(1-methylethyl)benz[a]anthracene; 9-Isopropyl-2-methylbenz[a]anthracene

登记号

• PubChem SID: 164227838
• PubChem CID: 71749618

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.7001066
• LogD (pH = 7.4): 6.7001066
• Log P: 6.7001066
• 摩尔折射率: 94.6406 cm^3
• 极化性: 40.626484 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - I872275

9-Isopropyl-2-methylbenz[a]anthracene is a dialkylated polycyclic aromatic hydrocarbon with probable carcinogenic activity.