1,4-bis({2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl})-3,6-dioxabicyclo[3.1.0]hexane

• ChemBase编号: 172428
• 分子式: C44H24Cl6O2
• 平均质量: 797.37816
• 单一同位素质量: 793.99074609
• SMILES: c1(cc(c2c(c1)/C(=C\c1ccc(cc1)Cl)/c1c2ccc(c1)Cl)C1C2C(c3cc(cc4c3c3c(/C/4=C/c4ccc(cc4)Cl)cc(cc3)Cl)Cl)(CO1)O2)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C\1/c2cc(Cl)ccc2c2c1cc(Cl)cc2C1OCC2(C1O2)c1cc(Cl)cc2c1c1ccc(cc1/C/2=C/c1ccc(cc1)Cl)Cl
• InChI: InChI=1S/C44H24Cl6O2/c45-24-5-1-22(2-6-24)13-32-34-15-26(47)9-11-30(34)40-36(32)17-28(49)19-38(40)42-43-44(52-43,21-51-42)39-20-29(50)18-37-33(14-23-3-7-25(46)8-4-23)35-16-27(48)10-12-31(35)41(37)39/h1-20,42-43H,21H2
• InChIKey: OQKQYIQVWXJMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis({2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl})-3,6-dioxabicyclo[3.1.0]hexane
• IUPAC传统名: 1,4-bis({2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl})-3,6-dioxabicyclo[3.1.0]hexane
• 别名: Lumefantrine 3,4-Epoxytetrahydrofuranyl Dimer(E/Z-Mixture)

登记号

• PubChem SID: 164228338
• PubChem CID: 71749853

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 13.804847
• LogD (pH = 7.4): 13.804847
• Log P: 13.804847
• 摩尔折射率: 233.2436 cm^3
• 极化性: 85.15286 Å^3
• 极化表面积: 21.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - L474025

An impurity of Lumefantrine (L474000). Impurity B.