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

• ChemBase编号: 188129
• 分子式: C42H36Cl4N2O6
• 平均质量: 806.55704
• 单一同位素质量: 804.1327476
• 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/c1c(cc(cc1)Cl)Cl)O)c2O)C)/C=N/c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)/N=C/c1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(/C=N/c1ccc(cc1Cl)Cl)c(c(c2C(C)C)O)O)C(C)C
• InChI: InChI=1S/C42H36Cl4N2O6/c1-17(2)31-23-11-19(5)33(39(51)35(23)25(37(49)41(31)53)15-47-29-9-7-21(43)13-27(29)45)34-20(6)12-24-32(18(3)4)42(54)38(50)26(36(24)40(34)52)16-48-30-10-8-22(44)14-28(30)46/h7-18,49-54H,1-6H3/b47-15+,48-16+
• InChIKey: GOUAOAVDAWUAGX-JBNRFCFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244039
• PubChem CID: 16396981

理论计算性质

• Acid pKa: 7.7869096
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 13.457367
• LogD (pH = 7.4): 13.294131
• Log P: 13.459595
• 摩尔折射率: 224.3224 cm^3
• 极化性: 86.09459 Å^3
• 极化表面积: 146.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds