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

• ChemBase ID: 82173
• Molecular Formular: C18H8N4O8S
• Molecular Mass: 440.34312
• Monoisotopic Mass: 440.00628424
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])/C/2=C\c1cccs1)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1c1c(/C/2=C\c2cccs2)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H8N4O8S/c23-19(24)9-4-13-12(8-11-2-1-3-31-11)14-5-10(20(25)26)7-16(22(29)30)18(14)17(13)15(6-9)21(27)28/h1-8H
• InChIKey: GSVMEWNJWSDIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01313918
• PubChem SID: 162069292
• PubChem CID: 2778190

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.093083
• LogD (pH = 7.4): 5.093083
• Log P: 5.093083
• Molar Refractivity: 120.3324 cm^3
• Polarizability: 40.042625 Å^3
• Polar Surface Area: 183.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false