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

• ChemBase ID: 80051
• Molecular Formular: C27H25N5O8
• Molecular Mass: 547.5161
• Monoisotopic Mass: 547.17031279
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)C(=O)OCCCCCCCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])c2c(c1)C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C27H25N5O8/c1-2-3-4-5-6-7-8-9-10-40-27(33)17-11-20-24(18(15-28)16-29)21-13-19(30(34)35)14-23(32(38)39)26(21)25(20)22(12-17)31(36)37/h11-14H,2-10H2,1H3
• InChIKey: BACPNPBYWYKCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275863
• PubChem SID: 162067171
• PubChem CID: 2775749

CALCULATED PROPERTIES

• Acid pKa: 19.679913
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 7.094479
• LogD (pH = 7.4): 7.094479
• Log P: 7.094479
• Molar Refractivity: 155.2027 cm^3
• Polarizability: 54.108345 Å^3
• Polar Surface Area: 211.34 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false