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

• ChemBase ID: 80350
• Molecular Formular: C28H18N4O8
• Molecular Mass: 538.46452
• Monoisotopic Mass: 538.11246356
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)N(Cc1ccccc1)Cc1ccccc1)[N+](=O)[O-])[O-]
• Canonical SMILES: O=C(c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H18N4O8/c33-27-21-11-19(30(35)36)13-23(25(21)26-22(27)12-20(31(37)38)14-24(26)32(39)40)28(34)29(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2
• InChIKey: GNGIRESQFWDUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dibenzyl-2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxamide
• IUPAC Traditional name: N,N-dibenzyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
• Synonyms: N,N-dibenzyl-2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxamide

Database IDs

• MDL Number: MFCD01039074
• PubChem SID: 162067470
• PubChem CID: 2776029

CALCULATED PROPERTIES

• Acid pKa: 18.470442
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.6734695
• LogD (pH = 7.4): 5.6734695
• Log P: 5.6734695
• Molar Refractivity: 145.7828 cm^3
• Polarizability: 53.945515 Å^3
• Polar Surface Area: 174.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false