3-(dicyanomethylidene)-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-6-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 60674
• Molecular Formular: C27H23N3O6
• Molecular Mass: 485.48802
• Monoisotopic Mass: 485.15868547
• SMILES: N12C(=O)C(=C(C#N)C#N)c3c1c(C(=CC2(C)C)C)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c3
• Canonical SMILES: N#CC(=C1c2cc(OC(=O)c3cc(OC)c(c(c3)OC)OC)cc3c2N(C1=O)C(C)(C)C=C3C)C#N
• InChI: InChI=1S/C27H23N3O6/c1-14-11-27(2,3)30-23-18(14)9-17(10-19(23)22(25(30)31)16(12-28)13-29)36-26(32)15-7-20(33-4)24(35-6)21(8-15)34-5/h7-11H,1-6H3
• InChIKey: WLDAQLSEUPKBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dicyanomethylidene)-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-6-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-(dicyanomethylidene)-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-6-yl 3,4,5-trimethoxybenzoate
• Synonyms: 1-(Dicyanomethylene)-4,4,6-trimethyl-2-oxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 3,4,5-trimethoxybenzoate

Database IDs

• MDL Number: MFCD03871986
• PubChem SID: 162026415
• PubChem CID: 3895594

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.5348806
• LogD (pH = 7.4): 3.5348806
• Log P: 3.5348806
• Molar Refractivity: 131.8319 cm^3
• Polarizability: 49.410774 Å^3
• Polar Surface Area: 121.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false