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

• ChemBase ID: 172428
• Molecular Formular: C44H24Cl6O2
• Molecular Mass: 797.37816
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164228338
• PubChem CID: 71749853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.804847
• LogD (pH = 7.4): 13.804847
• Log P: 13.804847
• Molar Refractivity: 233.2436 cm^3
• Polarizability: 85.15286 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - L474025

An impurity of Lumefantrine (L474000). Impurity B.