2,4,5,7-tetranitro-9-(phenylmethylidene)-9H-fluorene

• ChemBase ID: 79841
• Molecular Formular: C20H10N4O8
• Molecular Mass: 434.3154
• Monoisotopic Mass: 434.0498633
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1ccccc1)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2/C(=C/c3ccccc3)/c3c(c2c(c1)[N+](=O)[O-])c(cc(c3)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C20H10N4O8/c25-21(26)12-7-15-14(6-11-4-2-1-3-5-11)16-8-13(22(27)28)10-18(24(31)32)20(16)19(15)17(9-12)23(29)30/h1-10H
• InChIKey: PTLJHQKGVXRBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5,7-tetranitro-9-(phenylmethylidene)-9H-fluorene
• IUPAC Traditional name: 2,4,5,7-tetranitro-9-(phenylmethylidene)fluorene
• Synonyms: 9-benzylidene-2,4,5,7-tetranitro-9H-fluorene

Database IDs

• MDL Number: MFCD00218431
• PubChem SID: 162044604
• PubChem CID: 2775526

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.1802015
• LogD (pH = 7.4): 5.1802015
• Log P: 5.1802015
• Molar Refractivity: 123.4425 cm^3
• Polarizability: 41.28514 Å^3
• Polar Surface Area: 183.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false