3-[(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)methyl]furan

• ChemBase ID: 85098
• Molecular Formular: C18H8N4O9
• Molecular Mass: 424.27752
• Monoisotopic Mass: 424.02912786
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1/C/2=C/c1cocc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1c1c(/C/2=C\c2cocc2)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H8N4O9/c23-19(24)10-4-13-12(3-9-1-2-31-8-9)14-5-11(20(25)26)7-16(22(29)30)18(14)17(13)15(6-10)21(27)28/h1-8H
• InChIKey: KMDSBPIBYGAZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)methyl]furan
• IUPAC Traditional name: 3-[(2,4,5,7-tetranitrofluoren-9-ylidene)methyl]furan
• Synonyms: 3-[(2,4,5,7-tetranitro-9H-9-fluorenyliden)methyl]furan

Database IDs

• MDL Number: MFCD00276516
• PubChem SID: 162072214
• PubChem CID: 3433422

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.3204474
• LogD (pH = 7.4): 4.3204474
• Log P: 4.3204474
• Molar Refractivity: 115.9559 cm^3
• Polarizability: 38.272865 Å^3
• Polar Surface Area: 196.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true