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

• ChemBase ID: 79833
• Molecular Formular: C24H26N4O8
• Molecular Mass: 498.48524
• Monoisotopic Mass: 498.17506381
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)NCCCCCCCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCCCCCCCNC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C24H26N4O8/c1-2-3-4-5-6-7-8-9-10-25-24(30)19-13-15(26(31)32)11-17-21(19)22-18(23(17)29)12-16(27(33)34)14-20(22)28(35)36/h11-14H,2-10H2,1H3,(H,25,30)
• InChIKey: ACQICLLOXWZGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218422
• PubChem SID: 162044596
• PubChem CID: 2775516

CALCULATED PROPERTIES

• Acid pKa: 13.788795
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 5.992158
• LogD (pH = 7.4): 5.992158
• Log P: 5.9921584
• Molar Refractivity: 133.1405 cm^3
• Polarizability: 49.541203 Å^3
• Polar Surface Area: 183.63 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false