6,9,11,11-tetramethyl-9-phenyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione

• ChemBase ID: 60668
• Molecular Formular: C21H21NO2
• Molecular Mass: 319.39694
• Monoisotopic Mass: 319.15722892
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)(c1ccccc1)C)cc(c3)C
• Canonical SMILES: Cc1cc2C(=O)C(=O)N3c2c(c1)C(C)(CC3(C)C)c1ccccc1
• InChI: InChI=1S/C21H21NO2/c1-13-10-15-17-16(11-13)21(4,14-8-6-5-7-9-14)12-20(2,3)22(17)19(24)18(15)23/h5-11H,12H2,1-4H3
• InChIKey: RIUIPEPWSMVYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,9,11,11-tetramethyl-9-phenyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione
• IUPAC Traditional name: 6,9,11,11-tetramethyl-9-phenyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione
• Synonyms: 4,4,6,8-Tetramethyl-6-phenyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione

Database IDs

• MDL Number: MFCD05843904
• PubChem SID: 162026409
• PubChem CID: 3159879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.23151
• LogD (pH = 7.4): 4.23151
• Log P: 4.23151
• Molar Refractivity: 105.2128 cm^3
• Polarizability: 36.203808 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false