hexadecyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate

• ChemBase ID: 80119
• Molecular Formular: C30H37N3O9
• Molecular Mass: 583.62948
• Monoisotopic Mass: 583.25297978
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCCCCCCCCCCCCCCC)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C30H37N3O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-42-30(35)25-19-21(31(36)37)17-23-27(25)28-24(29(23)34)18-22(32(38)39)20-26(28)33(40)41/h17-20H,2-16H2,1H3
• InChIKey: FQWZSLCGMVGFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate
• IUPAC Traditional name: hexadecyl 2,5,7-trinitro-9-oxofluorene-4-carboxylate
• Synonyms: Hexadecyl 2,5,7-trinitro-9-oxo-9H-4-fluorenecarboxylate

Database IDs

• MDL Number: MFCD00278740
• PubChem SID: 162067239
• PubChem CID: 2775825

CALCULATED PROPERTIES

• Acid pKa: 18.442272
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 9.588731
• LogD (pH = 7.4): 9.588731
• Log P: 9.588731
• Molar Refractivity: 158.7967 cm^3
• Polarizability: 60.294 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false