2-(dibutylamino)-2-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl]ethan-1-ol

• ChemBase ID: 166993
• Molecular Formular: C30H32Cl3NO
• Molecular Mass: 528.94018
• Monoisotopic Mass: 527.15494769
• SMILES: c1(cc(c2c(c1)/C(=C\c1ccc(cc1)Cl)/c1c2ccc(c1)Cl)C(CO)N(CCCC)CCCC)Cl
• Canonical SMILES: CCCCN(C(c1cc(Cl)cc2c1c1ccc(cc1/C/2=C/c1ccc(cc1)Cl)Cl)CO)CCCC
• InChI: InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)29(19-35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-
• InChIKey: AGQOFEQBDUCCRH-MYYYXRDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dibutylamino)-2-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-(dibutylamino)-2-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
• Synonyms: 2-(Dibutylamino)-2-[2,7-dichloro-9-(4-chlorophenyl)meth-(Z)-ylidene]-9H-fluoren-4-yl]ethanol; 1-(RS,Z)-2-(Dibutylamino)-2-[2,7-dichloro-9-(4-chlorobenxylidene)]-9H-fluoren-4-yl]ethanol (lumefantrine impurity)

Database IDs

• PubChem SID: 162261126
• PubChem CID: 71315944

CALCULATED PROPERTIES

• Acid pKa: 14.9624405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.729527
• LogD (pH = 7.4): 6.6232376
• Log P: 9.191258
• Molar Refractivity: 160.8105 cm^3
• Polarizability: 59.88144 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D426700

Lumefantrine (L474000) impurity.