12-chloro-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 230840
• Molecular Formular: C15H10Cl2N2S
• Molecular Mass: 321.2243
• Monoisotopic Mass: 319.99417469
• SMILES: c12c(c(nc(n1)c1ccc(cc1)Cl)Cl)c1c(s2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1nc(Cl)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C15H10Cl2N2S/c16-9-6-4-8(5-7-9)14-18-13(17)12-10-2-1-3-11(10)20-15(12)19-14/h4-7H,1-3H2
• InChIKey: UHIMLZORWWMOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC Traditional name: 12-chloro-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• Synonyms: 4-Chloro-6-(4-chloro-phenyl)-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indene

Database IDs

• MDL Number: MFCD03965246
• PubChem SID: 164286750
• PubChem CID: 2385948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.156053
• LogD (pH = 7.4): 6.156055
• Log P: 6.156055
• Molar Refractivity: 94.9163 cm^3
• Polarizability: 32.779037 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 199 - 200°C
• Hydrophobicity(logP): 5.442

Product Information

• Purity: 95%