2,4,5,7-tetranitro-9-[(3-nitrophenyl)methylidene]-9H-fluorene

• ChemBase ID: 79849
• Molecular Formular: C20H9N5O10
• Molecular Mass: 479.31296
• Monoisotopic Mass: 479.03494151
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1cccc(c1)[N+](=O)[O-])/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C20H9N5O10/c26-21(27)11-3-1-2-10(4-11)5-14-15-6-12(22(28)29)8-17(24(32)33)19(15)20-16(14)7-13(23(30)31)9-18(20)25(34)35/h1-9H
• InChIKey: DFURIDKCYSIFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5,7-tetranitro-9-[(3-nitrophenyl)methylidene]-9H-fluorene
• IUPAC Traditional name: 2,4,5,7-tetranitro-9-[(3-nitrophenyl)methylidene]fluorene
• Synonyms: 2,4,5,7-tetranitro-9-(3-nitrobenzylidene)-9H-fluorene

Database IDs

• MDL Number: MFCD00218440
• PubChem SID: 162044612
• PubChem CID: 2775537

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 5.120186
• LogD (pH = 7.4): 5.120186
• Log P: 5.120186
• Molar Refractivity: 130.7672 cm^3
• Polarizability: 43.291023 Å^3
• Polar Surface Area: 229.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false