3-chloro-3-phenyl-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8,10,12,14-hexaene-2,4-dione

• ChemBase ID: 84713
• Molecular Formular: C21H12ClNO2
• Molecular Mass: 345.77848
• Monoisotopic Mass: 345.05565631
• SMILES: n12C(=O)C(c3ccccc3)(Cl)C(=O)c3c1c(ccc3)c1c2cccc1
• Canonical SMILES: O=C1c2cccc3c2n(C(=O)C1(Cl)c1ccccc1)c1c3cccc1
• InChI: InChI=1S/C21H12ClNO2/c22-21(13-7-2-1-3-8-13)19(24)16-11-6-10-15-14-9-4-5-12-17(14)23(18(15)16)20(21)25/h1-12H
• InChIKey: REKDMTKNMXQUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-3-phenyl-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8,10,12,14-hexaene-2,4-dione
• IUPAC Traditional name: 3-chloro-3-phenyl-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8,10,12,14-hexaene-2,4-dione
• Synonyms: 5-chloro-5-phenyl-4H-pyrido[3,2,1-jk]carbazole-4,6(5H)-dione

Database IDs

• MDL Number: MFCD01312983
• PubChem SID: 162071829
• PubChem CID: 2785125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.523781
• LogD (pH = 7.4): 4.523781
• Log P: 4.523781
• Molar Refractivity: 95.8122 cm^3
• Polarizability: 39.39993 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true