(1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-8-{[2-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)hydrazin-1-yl]methylidene}-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-{[2-(pentafluorophenyl)hydrazin-1-yl]methylidene}-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one

• ChemBase编号: 192197
• 分子式: C42H33F9N4O7
• 平均质量: 876.7196488
• 单一同位素质量: 876.2205534
• SMILES: C\1(=C\NNc2c(c(c(c(c2O)F)F)F)F)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/NNc4c(c(c(c(c4F)F)F)F)F)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\NNc2c(O)c(F)c(c(c2F)F)F)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/NNc1c(F)c(F)c(c(c1F)F)F)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C42H33F9N4O7/c1-11(2)19-15-7-13(5)21(38(58)23(15)17(36(56)40(19)60)9-52-54-34-30(48)26(44)25(43)27(45)31(34)49)22-14(6)8-16-20(12(3)4)41(61)37(57)18(24(16)39(22)59)10-53-55-35-32(50)28(46)29(47)33(51)42(35)62/h7-12,52-55,58-62H,1-6H3/b17-9-,18-10-
• InChIKey: BCLMKOKSNJUKSL-XFQWXJFMSA-N

名称和登记号

名称

• IUPAC标准名: (1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-8-{[2-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)hydrazin-1-yl]methylidene}-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-{[2-(pentafluorophenyl)hydrazin-1-yl]methylidene}-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one
• IUPAC传统名: (1Z)-7-[(8Z)-1,6-dihydroxy-5-isopropyl-3-methyl-7-oxo-8-{[2-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)hydrazin-1-yl]methylidene}naphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methyl-1-{[2-(pentafluorophenyl)hydrazin-1-yl]methylidene}naphthalen-2-one

登记号

• PubChem SID: 164248107
• PubChem CID: 5836049

理论计算性质

• Acid pKa: 4.2038555
• 质子受体: 11
• 质子供体: 9
• LogD (pH = 5.5): 8.819094
• LogD (pH = 7.4): 8.228513
• Log P: 8.857595
• 摩尔折射率: 234.7717 cm^3
• 极化性: 76.66623 Å^3
• 极化表面积: 183.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Stereoisomers+Tautomers
• 分类: Rare Derivatives of Natural Compounds