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

• ChemBase ID: 80087
• Molecular Formular: C33H37N5O8
• Molecular Mass: 631.67558
• Monoisotopic Mass: 631.26421317
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCCCCCCCCCCCCCCC)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)c1cc(cc2c1c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C33H37N5O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-46-33(39)28-19-24(36(40)41)17-26-30(23(21-34)22-35)27-18-25(37(42)43)20-29(38(44)45)32(27)31(26)28/h17-20H,2-16H2,1H3
• InChIKey: MJAKWMFQSAURFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276511
• PubChem SID: 162067207
• PubChem CID: 2775791

CALCULATED PROPERTIES

• Acid pKa: 19.805803
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 9.761891
• LogD (pH = 7.4): 9.761891
• Log P: 9.761891
• Molar Refractivity: 182.8087 cm^3
• Polarizability: 65.10259 Å^3
• Polar Surface Area: 211.34 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false