3-[(2,4,7-trinitro-9H-fluoren-9-ylidene)methyl]furan

• ChemBase ID: 85099
• Molecular Formular: C18H9N3O7
• Molecular Mass: 379.27996
• Monoisotopic Mass: 379.04404964
• SMILES: [N+](=O)(c1cc(cc2c1c1ccc(cc1/C/2=C/c1cocc1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1c1ccc(cc1/C/2=C/c1ccoc1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H9N3O7/c22-19(23)11-1-2-13-15(6-11)14(5-10-3-4-28-9-10)16-7-12(20(24)25)8-17(18(13)16)21(26)27/h1-9H
• InChIKey: WGHFUVYAVSAAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4,7-trinitro-9H-fluoren-9-ylidene)methyl]furan
• IUPAC Traditional name: 3-[(2,4,7-trinitrofluoren-9-ylidene)methyl]furan
• Synonyms: 3-[(2,4,7-trinitro-9H-9-fluorenyliden)methyl]furan

Database IDs

• MDL Number: MFCD00276519
• PubChem SID: 162072215
• PubChem CID: 44119034

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.380463
• LogD (pH = 7.4): 4.380463
• Log P: 4.380463
• Molar Refractivity: 108.6312 cm^3
• Polarizability: 36.257137 Å^3
• Polar Surface Area: 150.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true