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

• ChemBase ID: 79830
• Molecular Formular: C32H42N4O8
• Molecular Mass: 610.69788
• Monoisotopic Mass: 610.30026432
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)NCCCCCCCCCCCCCCCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C32H42N4O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-32(38)27-21-23(34(39)40)19-25-29(27)30-26(31(25)37)20-24(35(41)42)22-28(30)36(43)44/h19-22H,2-18H2,1H3,(H,33,38)
• InChIKey: ZXGXTPKJPUDICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218419
• PubChem SID: 162044593
• PubChem CID: 2775513

CALCULATED PROPERTIES

• Acid pKa: 13.788795
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 9.548707
• LogD (pH = 7.4): 9.548708
• Log P: 9.548708
• Molar Refractivity: 169.9485 cm^3
• Polarizability: 64.21032 Å^3
• Polar Surface Area: 183.63 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false