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

• ChemBase ID: 245071
• Molecular Formular: C30H32Cl3NO
• Molecular Mass: 528.94018
• Monoisotopic Mass: 527.15494769
• SMILES: C\1(=C\c2ccc(Cl)cc2)/c2c(c3c1cc(cc3)Cl)c(C(CN(CCCC)CCCC)O)cc(c2)Cl
• Canonical SMILES: CCCCN(CC(c1cc(Cl)cc2c1c1ccc(cc1/C/2=C\c1ccc(cc1)Cl)Cl)O)CCCC
• InChI: InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(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
• InChIKey: DYLGFOYVTXJFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dibutylamino)-1-{2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl}ethan-1-ol
• IUPAC Traditional name: 2-(dibutylamino)-1-{2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl}ethanol
• Synonyms: 2-(dibutylamino)-1-{2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl}ethan-1-ol

Database IDs

• MDL Number: MFCD05662268
• PubChem SID: 164300981
• PubChem CID: 5311253

CALCULATED PROPERTIES

• Acid pKa: 14.101684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7563324
• LogD (pH = 7.4): 6.838559
• Log P: 9.191258
• Molar Refractivity: 160.8105 cm^3
• Polarizability: 59.880398 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 10.202

Product Information

• Purity: 95%