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

• ChemBase ID: 80118
• Molecular Formular: C25H27N3O9
• Molecular Mass: 513.49658
• Monoisotopic Mass: 513.17472946
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCCCCCCCCCC)[O-]
• Canonical SMILES: CCCCCCCCCCCOC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C25H27N3O9/c1-2-3-4-5-6-7-8-9-10-11-37-25(30)20-14-16(26(31)32)12-18-22(20)23-19(24(18)29)13-17(27(33)34)15-21(23)28(35)36/h12-15H,2-11H2,1H3
• InChIKey: OYZAKTFEOGBLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278739
• PubChem SID: 162067238
• PubChem CID: 2775824

CALCULATED PROPERTIES

• Acid pKa: 18.442272
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 7.3658876
• LogD (pH = 7.4): 7.3658876
• Log P: 7.3658876
• Molar Refractivity: 135.7917 cm^3
• Polarizability: 51.13038 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false