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

• ChemBase ID: 80042
• Molecular Formular: C25H22N6O7
• Molecular Mass: 518.47818
• Monoisotopic Mass: 518.15499707
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CCCC)CCCC)[O-]
• Canonical SMILES: CCCCN(C(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCCC
• InChI: InChI=1S/C25H22N6O7/c1-3-5-7-28(8-6-4-2)25(32)20-11-16(29(33)34)9-18-22(15(13-26)14-27)19-10-17(30(35)36)12-21(31(37)38)24(19)23(18)20/h9-12H,3-8H2,1-2H3
• InChIKey: OVVIVMVMRAHGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00228287
• PubChem SID: 162067162
• PubChem CID: 2775741

CALCULATED PROPERTIES

• Acid pKa: 19.834116
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 5.045479
• LogD (pH = 7.4): 5.0454817
• Log P: 5.0454817
• Molar Refractivity: 148.3168 cm^3
• Polarizability: 50.68659 Å^3
• Polar Surface Area: 205.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false