2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-(dicyanomethylidene)-2,7-dinitro-9H-fluorene-4-carboxylate

• ChemBase ID: 95464
• Molecular Formular: C22H7F9N4O6
• Molecular Mass: 594.2998088
• Monoisotopic Mass: 594.02218794
• SMILES: [N+](=O)(c1cc2c(c(c1)C(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccc(cc1C2=C(C#N)C#N)[N+](=O)[O-])[O-]
• Canonical SMILES: N#CC(=C1c2cc(cc(c2c2c1cc(cc2)[N+](=O)[O-])C(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])C#N
• InChI: InChI=1S/C22H7F9N4O6/c23-19(24,20(25,26)21(27,28)22(29,30)31)8-41-18(36)15-5-11(35(39)40)4-14-16(9(6-32)7-33)13-3-10(34(37)38)1-2-12(13)17(14)15/h1-5H,8H2
• InChIKey: RJTYMHYWNHPNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-(dicyanomethylidene)-2,7-dinitro-9H-fluorene-4-carboxylate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-(dicyanomethylidene)-2,7-dinitrofluorene-4-carboxylate
• Synonyms: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-(dicyanomethylidene)-2,7-dinitro-9H-fluorene-4-carboxylate

Database IDs

• MDL Number: MFCD00275852
• PubChem SID: 162082113
• PubChem CID: 2779832

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.220208
• LogD (pH = 7.4): 6.220208
• Log P: 6.220208
• Molar Refractivity: 125.8525 cm^3
• Polarizability: 41.898376 Å^3
• Polar Surface Area: 165.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false