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

• ChemBase ID: 80044
• Molecular Formular: C22H14N6O7
• Molecular Mass: 474.38256
• Monoisotopic Mass: 474.09239682
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N1CCCCC1)[O-]
• Canonical SMILES: N#CC(=C1c2cc(cc(c2c2c1cc(cc2C(=O)N1CCCCC1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C#N
• InChI: InChI=1S/C22H14N6O7/c23-10-12(11-24)19-15-6-13(26(30)31)8-17(22(29)25-4-2-1-3-5-25)20(15)21-16(19)7-14(27(32)33)9-18(21)28(34)35/h6-9H,1-5H2
• InChIKey: WPMBQBQHGISREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275836
• PubChem SID: 162067164
• PubChem CID: 2775743

CALCULATED PROPERTIES

• Acid pKa: 19.834116
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.2480483
• LogD (pH = 7.4): 3.2480497
• Log P: 3.2480497
• Molar Refractivity: 132.7116 cm^3
• Polarizability: 44.495556 Å^3
• Polar Surface Area: 205.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true