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

• ChemBase ID: 79844
• Molecular Formular: C21H12N4O9
• Molecular Mass: 464.34138
• Monoisotopic Mass: 464.06042798
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1cccc(c1)OC)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: COc1cccc(c1)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C21H12N4O9/c1-34-14-4-2-3-11(5-14)6-15-16-7-12(22(26)27)9-18(24(30)31)20(16)21-17(15)8-13(23(28)29)10-19(21)25(32)33/h2-10H,1H3
• InChIKey: ZFKYIJCDCBGDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218434
• PubChem SID: 162044607
• PubChem CID: 2775529

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 5.0225306
• LogD (pH = 7.4): 5.0225306
• Log P: 5.0225306
• Molar Refractivity: 129.9057 cm^3
• Polarizability: 43.83545 Å^3
• Polar Surface Area: 192.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false