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

• ChemBase ID: 79889
• Molecular Formular: C22H22N4O8
• Molecular Mass: 470.43208
• Monoisotopic Mass: 470.14376368
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CCCC)CCCC)[O-]
• Canonical SMILES: CCCCN(C(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCCC
• InChI: InChI=1S/C22H22N4O8/c1-3-5-7-23(8-6-4-2)22(28)17-11-13(24(29)30)9-15-19(17)20-16(21(15)27)10-14(25(31)32)12-18(20)26(33)34/h9-12H,3-8H2,1-2H3
• InChIKey: MBUGCKSCKCGOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218523
• PubChem SID: 162044652
• PubChem CID: 2775577

CALCULATED PROPERTIES

• Acid pKa: 18.470701
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.87232
• LogD (pH = 7.4): 4.8723216
• Log P: 4.8723216
• Molar Refractivity: 124.3048 cm^3
• Polarizability: 45.882473 Å^3
• Polar Surface Area: 174.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true