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

• ChemBase ID: 82168
• Molecular Formular: C21H14N6O7
• Molecular Mass: 462.37186
• Monoisotopic Mass: 462.09239682
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])C(=O)NCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCNC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C21H14N6O7/c1-2-3-4-24-21(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,2-4H2,1H3,(H,24,28)
• InChIKey: WLYCBZYDJYDOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01312668
• PubChem SID: 162069287
• PubChem CID: 2778185

CALCULATED PROPERTIES

• Acid pKa: 14.034327
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 3.497906
• LogD (pH = 7.4): 3.4979064
• Log P: 3.4979064
• Molar Refractivity: 129.5465 cm^3
• Polarizability: 43.379543 Å^3
• Polar Surface Area: 214.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true