2,5,7-trinitro-9-oxo-N-phenyl-9H-fluorene-4-carboxamide

• ChemBase ID: 79900
• Molecular Formular: C20H10N4O8
• Molecular Mass: 434.3154
• Monoisotopic Mass: 434.0498633
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)Nc1ccccc1)[O-]
• Canonical SMILES: O=C(c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1ccccc1
• InChI: InChI=1S/C20H10N4O8/c25-19-13-6-11(22(27)28)8-15(20(26)21-10-4-2-1-3-5-10)17(13)18-14(19)7-12(23(29)30)9-16(18)24(31)32/h1-9H,(H,21,26)
• InChIKey: MCYSNSDAEXVLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trinitro-9-oxo-N-phenyl-9H-fluorene-4-carboxamide
• IUPAC Traditional name: 2,5,7-trinitro-9-oxo-N-phenylfluorene-4-carboxamide
• Synonyms: N4-phenyl-2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxamide

Database IDs

• MDL Number: MFCD00218540
• PubChem SID: 162044663
• PubChem CID: 2775590

CALCULATED PROPERTIES

• Acid pKa: 11.293751
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.018415
• LogD (pH = 7.4): 4.018363
• Log P: 4.018416
• Molar Refractivity: 113.2193 cm^3
• Polarizability: 40.940674 Å^3
• Polar Surface Area: 183.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true