2-[4-(azepane-1-carbonyl)-2,5,7-trinitro-9H-fluoren-9-ylidene]propanedinitrile

• ChemBase ID: 80045
• Molecular Formular: C23H16N6O7
• Molecular Mass: 488.40914
• Monoisotopic Mass: 488.10804688
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N1CCCCCC1)[O-]
• Canonical SMILES: N#CC(=C1c2cc(cc(c2c2c1cc(cc2C(=O)N1CCCCCC1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C#N
• InChI: InChI=1S/C23H16N6O7/c24-11-13(12-25)20-16-7-14(27(31)32)9-18(23(30)26-5-3-1-2-4-6-26)21(16)22-17(20)8-15(28(33)34)10-19(22)29(35)36/h7-10H,1-6H2
• InChIKey: CYEWECBIYOGSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(azepane-1-carbonyl)-2,5,7-trinitro-9H-fluoren-9-ylidene]propanedinitrile
• IUPAC Traditional name: 2-[4-(azepane-1-carbonyl)-2,5,7-trinitrofluoren-9-ylidene]propanedinitrile
• Synonyms: 2-[4-(azepan-1-ylcarbonyl)-2,5,7-trinitro-9H-fluoren-9-yliden]malononitrile

Database IDs

• MDL Number: MFCD00275837
• PubChem SID: 162067165
• PubChem CID: 2775744

CALCULATED PROPERTIES

• Acid pKa: 19.834116
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.6926157
• LogD (pH = 7.4): 3.6926184
• Log P: 3.6926184
• Molar Refractivity: 137.3126 cm^3
• Polarizability: 46.320457 Å^3
• Polar Surface Area: 205.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true