2,2,3,3,4,4,5,5-octafluoropentyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate

• ChemBase ID: 95466
• Molecular Formular: C22H7F8N5O8
• Molecular Mass: 621.3069056
• Monoisotopic Mass: 621.01668797
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)[O-]
• Canonical SMILES: N#CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])C#N
• InChI: InChI=1S/C22H7F8N5O8/c23-19(24)21(27,28)22(29,30)20(25,26)7-43-18(36)13-3-9(33(37)38)1-11-15(8(5-31)6-32)12-2-10(34(39)40)4-14(35(41)42)17(12)16(11)13/h1-4,19H,7H2
• InChIKey: LRTWGQBWFVQWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5-octafluoropentyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5-octafluoropentyl 9-(dicyanomethylidene)-2,5,7-trinitrofluorene-4-carboxylate
• Synonyms: 2,2,3,3,4,4,5,5-octafluoropentyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate

Database IDs

• MDL Number: MFCD00275855
• PubChem SID: 162082115
• PubChem CID: 2779835

CALCULATED PROPERTIES

• Acid pKa: 19.4965
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 5.671432
• LogD (pH = 7.4): 5.671432
• Log P: 5.671432
• Molar Refractivity: 132.2875 cm^3
• Polarizability: 44.10976 Å^3
• Polar Surface Area: 211.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false