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

• ChemBase ID: 80048
• Molecular Formular: C23H17N5O8
• Molecular Mass: 491.40978
• Monoisotopic Mass: 491.10771253
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCCCCC)[O-]
• Canonical SMILES: CCCCCCOC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C23H17N5O8/c1-2-3-4-5-6-36-23(29)18-9-14(26(30)31)7-16-20(13(11-24)12-25)17-8-15(27(32)33)10-19(28(34)35)22(17)21(16)18/h7-10H,2-6H2,1H3
• InChIKey: OYIRZNPUQBTTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275839
• PubChem SID: 162067168
• PubChem CID: 2775747

CALCULATED PROPERTIES

• Acid pKa: 19.805803
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 5.3162045
• LogD (pH = 7.4): 5.3162045
• Log P: 5.3162045
• Molar Refractivity: 136.7987 cm^3
• Polarizability: 46.792213 Å^3
• Polar Surface Area: 211.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false