9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitro-9H-fluorene-4-carboxamide

• ChemBase ID: 80040
• Molecular Formular: C21H14N6O7
• Molecular Mass: 462.37186
• Monoisotopic Mass: 462.09239682
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CC)CC)[O-]
• Canonical SMILES: CCN(C(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC
• InChI: InChI=1S/C21H14N6O7/c1-3-24(4-2)21(28)16-7-12(25(29)30)5-14-18(11(9-22)10-23)15-6-13(26(31)32)8-17(27(33)34)20(15)19(14)16/h5-8H,3-4H2,1-2H3
• InChIKey: OWLWTZZQXPYSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitro-9H-fluorene-4-carboxamide
• IUPAC Traditional name: 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide
• Synonyms: N4,N4-diethyl-9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxamide

Database IDs

• MDL Number: MFCD00275833
• PubChem SID: 162067160
• PubChem CID: 2775737

CALCULATED PROPERTIES

• Acid pKa: 19.834127
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.1112988
• LogD (pH = 7.4): 3.1112995
• Log P: 3.1112995
• Molar Refractivity: 130.0668 cm^3
• Polarizability: 43.379383 Å^3
• Polar Surface Area: 205.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true