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

• ChemBase ID: 79893
• Molecular Formular: C22H14N4O10
• Molecular Mass: 494.36736
• Monoisotopic Mass: 494.07099267
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1/C/2=C\c1c(ccc(c1)OC)OC)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: COc1ccc(c(c1)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])OC
• InChI: InChI=1S/C22H14N4O10/c1-35-14-3-4-20(36-2)11(5-14)6-15-16-7-12(23(27)28)9-18(25(31)32)21(16)22-17(15)8-13(24(29)30)10-19(22)26(33)34/h3-10H,1-2H3
• InChIKey: RPZCSPODOTWNCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218528
• PubChem SID: 162044656
• PubChem CID: 2775582

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 4.864859
• LogD (pH = 7.4): 4.864859
• Log P: 4.864859
• Molar Refractivity: 136.3689 cm^3
• Polarizability: 46.38845 Å^3
• Polar Surface Area: 201.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true