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

• ChemBase ID: 80039
• Molecular Formular: C22H15N5O8
• Molecular Mass: 477.3832
• Monoisotopic Mass: 477.09206247
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCC(C)C)[O-]
• Canonical SMILES: N#CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=O)OCCC(C)C)[N+](=O)[O-])C#N
• InChI: InChI=1S/C22H15N5O8/c1-11(2)3-4-35-22(28)17-7-13(25(29)30)5-15-19(12(9-23)10-24)16-6-14(26(31)32)8-18(27(33)34)21(16)20(15)17/h5-8,11H,3-4H2,1-2H3
• InChIKey: QDHGZDYYVYDQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate
• IUPAC Traditional name: 3-methylbutyl 9-(dicyanomethylidene)-2,5,7-trinitrofluorene-4-carboxylate
• Synonyms: isopentyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate

Database IDs

• MDL Number: MFCD00275819
• PubChem SID: 162067159
• PubChem CID: 2775735

CALCULATED PROPERTIES

• Acid pKa: 19.805803
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 4.714086
• LogD (pH = 7.4): 4.714086
• Log P: 4.714086
• Molar Refractivity: 132.1453 cm^3
• Polarizability: 44.9669 Å^3
• Polar Surface Area: 211.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true