1-[piperidin-1-yl(2,4,7-trinitro-9H-fluoren-9-ylidene)methyl]piperidine

• ChemBase ID: 79839
• Molecular Formular: C24H25N5O6
• Molecular Mass: 479.4852
• Monoisotopic Mass: 479.18048355
• SMILES: [N+](=O)(c1cc(cc2c1c1ccc(cc1C2=C(N1CCCCC1)N1CCCCC1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C(=C(N1CCCCC1)N1CCCCC1)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C24H25N5O6/c30-27(31)16-7-8-18-19(13-16)23(20-14-17(28(32)33)15-21(22(18)20)29(34)35)24(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h7-8,13-15H,1-6,9-12H2
• InChIKey: NRQLGAYYWWYLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[piperidin-1-yl(2,4,7-trinitro-9H-fluoren-9-ylidene)methyl]piperidine
• IUPAC Traditional name: 1-[piperidin-1-yl(2,4,7-trinitrofluoren-9-ylidene)methyl]piperidine
• Synonyms: 1-[piperidino(2,4,7-trinitro-9H-fluoren-9-yliden)methyl]piperidine

Database IDs

• MDL Number: MFCD00218428
• PubChem SID: 162044602
• PubChem CID: 2775524

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.3561342
• LogD (pH = 7.4): 5.007696
• Log P: 5.382375
• Molar Refractivity: 151.3431 cm^3
• Polarizability: 48.907894 Å^3
• Polar Surface Area: 143.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false