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

• ChemBase ID: 79836
• Molecular Formular: C20H11N5O8
• Molecular Mass: 449.33004
• Monoisotopic Mass: 449.06076234
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])C(=O)OC(C)C)[N+](=O)[O-])[O-]
• Canonical SMILES: N#CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=O)OC(C)C)[N+](=O)[O-])C#N
• InChI: InChI=1S/C20H11N5O8/c1-9(2)33-20(26)15-5-11(23(27)28)3-13-17(10(7-21)8-22)14-4-12(24(29)30)6-16(25(31)32)19(14)18(13)15/h3-6,9H,1-2H3
• InChIKey: HGCLQDSLHJXYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218425
• PubChem SID: 162044599
• PubChem CID: 2775519

CALCULATED PROPERTIES

• Acid pKa: 19.805704
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.8765512
• LogD (pH = 7.4): 3.8765512
• Log P: 3.8765512
• Molar Refractivity: 122.8905 cm^3
• Polarizability: 41.32079 Å^3
• Polar Surface Area: 211.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true