1,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]benzene

• ChemBase编号: 127917
• 分子式: C40H48
• 平均质量: 528.80912
• 单一同位素质量: 528.37560154
• SMILES: Cc1c(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c2c(C)c(C)ccc2C)/C)/C)c(C)ccc1C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/c1c(C)ccc(c1C)C)\C
• InChI: InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3
• InChIKey: ZCIHMQAPACOQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]benzene
• IUPAC传统名: 1,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]benzene
• 别名: Isorenieratene

登记号

• CAS号: 524-01-6
• PubChem SID: 162222234
• PubChem CID: 9984420
• 维基百科标题: Isorenieratene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 12.584785
• LogD (pH = 7.4): 12.584785
• Log P: 12.584785
• 摩尔折射率: 191.4368 cm^3
• 极化性: 69.37322 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: purple-red crystalline solid
• 熔点: 199–200 °C