3-methyl-8-[(E)-N-{4-[(E)-2-(4-methylphenyl)diazen-1-yl]phenyl}carboximidoyl]-5-(propan-2-yl)-2-{1,6,7-trihydroxy-3-methyl-8-[(E)-N-{4-[(E)-2-(4-methylphenyl)diazen-1-yl]phenyl}carboximidoyl]-5-(propan-2-yl)naphthalen-2-yl}naphthalene-1,6,7-triol

• ChemBase编号: 184996
• 分子式: C56H52N6O6
• 平均质量: 905.04868
• 单一同位素质量: 904.39483341
• SMILES: c1(c2c(c(c(c1O)O)C(C)C)cc(c(c1c(c3c(c(c(c(c3cc1C)C(C)C)O)O)/C=N/c1ccc(/N=N/c3ccc(cc3)C)cc1)O)c2O)C)/C=N/c1ccc(/N=N/c2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)/N=N/c1ccc(cc1)/N=C/c1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(/C=N/c1ccc(cc1)/N=N/c1ccc(cc1)C)c(c(c2C(C)C)O)O)C(C)C
• InChI: InChI=1S/C56H52N6O6/c1-29(2)45-41-25-33(7)47(53(65)49(41)43(51(63)55(45)67)27-57-35-17-21-39(22-18-35)61-59-37-13-9-31(5)10-14-37)48-34(8)26-42-46(30(3)4)56(68)52(64)44(50(42)54(48)66)28-58-36-19-23-40(24-20-36)62-60-38-15-11-32(6)12-16-38/h9-30,63-68H,1-8H3/b57-27+,58-28+,61-59+,62-60+
• InChIKey: WQAZASHWJQICJD-SRWVGUGZSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[(E)-N-{4-[(E)-2-(4-methylphenyl)diazen-1-yl]phenyl}carboximidoyl]-5-(propan-2-yl)-2-{1,6,7-trihydroxy-3-methyl-8-[(E)-N-{4-[(E)-2-(4-methylphenyl)diazen-1-yl]phenyl}carboximidoyl]-5-(propan-2-yl)naphthalen-2-yl}naphthalene-1,6,7-triol
• IUPAC传统名: 5-isopropyl-3-methyl-8-[(E)-N-{4-[(E)-2-(4-methylphenyl)diazen-1-yl]phenyl}carboximidoyl]-2-{1,6,7-trihydroxy-5-isopropyl-3-methyl-8-[(E)-N-{4-[(E)-2-(4-methylphenyl)diazen-1-yl]phenyl}carboximidoyl]naphthalen-2-yl}naphthalene-1,6,7-triol

登记号

• PubChem SID: 164240906
• PubChem CID: 16396150

理论计算性质

• Acid pKa: 7.2885356
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): 16.87502
• LogD (pH = 7.4): 16.419968
• Log P: 16.882046
• 摩尔折射率: 283.8236 cm^3
• 极化性: 104.67819 Å^3
• 极化表面积: 195.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds