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

• ChemBase ID: 80041
• Molecular Formular: C23H18N6O7
• Molecular Mass: 490.42502
• Monoisotopic Mass: 490.12369695
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CCC)CCC)[O-]
• Canonical SMILES: CCCN(C(=O)c1cc(cc2c1c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCC
• InChI: InChI=1S/C23H18N6O7/c1-3-5-26(6-4-2)23(30)18-9-14(27(31)32)7-16-20(13(11-24)12-25)17-8-15(28(33)34)10-19(29(35)36)22(17)21(16)18/h7-10H,3-6H2,1-2H3
• InChIKey: YMOBKGOXKHOOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275834
• PubChem SID: 162067161
• PubChem CID: 2775739

CALCULATED PROPERTIES

• Acid pKa: 19.834118
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 4.1563416
• LogD (pH = 7.4): 4.1563444
• Log P: 4.1563444
• Molar Refractivity: 139.1148 cm^3
• Polarizability: 47.030434 Å^3
• Polar Surface Area: 205.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true