2,4,5,7-tetranitro-9-(3-phenylprop-2-en-1-ylidene)-9H-fluorene

• ChemBase ID: 82165
• Molecular Formular: C22H12N4O8
• Molecular Mass: 460.35268
• Monoisotopic Mass: 460.06551336
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\C=C\c1ccccc1)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2/C(=C/C=C/c3ccccc3)/c3c(c2c(c1)[N+](=O)[O-])c(cc(c3)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C22H12N4O8/c27-23(28)14-9-17-16(8-4-7-13-5-2-1-3-6-13)18-10-15(24(29)30)12-20(26(33)34)22(18)21(17)19(11-14)25(31)32/h1-12H
• InChIKey: PNFWAZAOTJQFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5,7-tetranitro-9-(3-phenylprop-2-en-1-ylidene)-9H-fluorene
• IUPAC Traditional name: 2,4,5,7-tetranitro-9-(3-phenylprop-2-en-1-ylidene)fluorene
• Synonyms: 2,4,5,7-tetranitro-9-(3-phenylprop-2-enylidene)-9H-fluorene

Database IDs

• MDL Number: MFCD00820530
• PubChem SID: 162069284
• PubChem CID: 5285983

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.7074175
• LogD (pH = 7.4): 5.7074175
• Log P: 5.7074175
• Molar Refractivity: 133.7611 cm^3
• Polarizability: 44.69603 Å^3
• Polar Surface Area: 183.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false