methyl 9-[bis(dimethylamino)methylidene]-2,5,7-trinitro-9H-fluorene-4-carboxylate

• ChemBase ID: 79838
• Molecular Formular: C20H19N5O8
• Molecular Mass: 457.39356
• Monoisotopic Mass: 457.12336259
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=C(N(C)C)N(C)C)[N+](=O)[O-])C(=O)OC)[N+](=O)[O-])[O-]
• Canonical SMILES: COC(=O)c1cc(cc2c1c1c(cc(cc1C2=C(N(C)C)N(C)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C20H19N5O8/c1-21(2)19(22(3)4)17-12-6-10(23(27)28)8-14(20(26)33-5)16(12)18-13(17)7-11(24(29)30)9-15(18)25(31)32/h6-9H,1-5H3
• InChIKey: OWKNIKZRDBWISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[bis(dimethylamino)methylidene]-2,5,7-trinitro-9H-fluorene-4-carboxylate
• IUPAC Traditional name: methyl 9-[bis(dimethylamino)methylidene]-2,5,7-trinitrofluorene-4-carboxylate
• Synonyms: methyl 9-[di(dimethylamino)methylidene]-2,5,7-trinitro-9H-fluorene-4-carboxylate

Database IDs

• MDL Number: MFCD00218427
• PubChem SID: 162044601
• PubChem CID: 2775522

CALCULATED PROPERTIES

• Acid pKa: 19.98601
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.6332906
• LogD (pH = 7.4): 3.2947934
• Log P: 3.6851194
• Molar Refractivity: 139.0844 cm^3
• Polarizability: 43.845367 Å^3
• Polar Surface Area: 170.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true