2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,7-dinitro-9-oxo-9H-fluorene-4-carboxylate

• ChemBase ID: 95455
• Molecular Formular: C19H7F9N2O7
• Molecular Mass: 546.2537088
• Monoisotopic Mass: 546.01095455
• SMILES: [N+](=O)(c1cc(c2c(c1)C(=O)c1c2ccc(c1)[N+](=O)[O-])C(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-]
• Canonical SMILES: O=C(c1cc(cc2c1c1ccc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C19H7F9N2O7/c20-16(21,17(22,23)18(24,25)19(26,27)28)6-37-15(32)12-5-8(30(35)36)4-11-13(12)9-2-1-7(29(33)34)3-10(9)14(11)31/h1-5H,6H2
• InChIKey: MAMCCBMOJCAAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,7-dinitro-9-oxo-9H-fluorene-4-carboxylate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,7-dinitro-9-oxofluorene-4-carboxylate
• Synonyms: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,7-dinitro-9-oxo-9H-fluorene-4-carboxylate

Database IDs

• MDL Number: MFCD00218415
• PubChem SID: 162082104
• PubChem CID: 1904470

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.047048
• LogD (pH = 7.4): 6.047048
• Log P: 6.047048
• Molar Refractivity: 101.8405 cm^3
• Polarizability: 37.222042 Å^3
• Polar Surface Area: 135.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false