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

• ChemBase ID: 80046
• Molecular Formular: C21H13N5O8
• Molecular Mass: 463.35662
• Monoisotopic Mass: 463.0764124
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCCC)[O-]
• Canonical SMILES: CCCCOC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C21H13N5O8/c1-2-3-4-34-21(27)16-7-12(24(28)29)5-14-18(11(9-22)10-23)15-6-13(25(30)31)8-17(26(32)33)20(15)19(14)16/h5-8H,2-4H2,1H3
• InChIKey: JYAJGBHGKYVZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275838
• PubChem SID: 162067166
• PubChem CID: 2775745

CALCULATED PROPERTIES

• Acid pKa: 19.805803
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 4.4270673
• LogD (pH = 7.4): 4.4270673
• Log P: 4.4270673
• Molar Refractivity: 127.5967 cm^3
• Polarizability: 43.14305 Å^3
• Polar Surface Area: 211.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true