9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitro-9H-fluorene

• ChemBase ID: 79851
• Molecular Formular: C20H9BrN4O8
• Molecular Mass: 513.21146
• Monoisotopic Mass: 511.96037527
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1ccc(cc1)Br)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: Brc1ccc(cc1)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C20H9BrN4O8/c21-11-3-1-10(2-4-11)5-14-15-6-12(22(26)27)8-17(24(30)31)19(15)20-16(14)7-13(23(28)29)9-18(20)25(32)33/h1-9H
• InChIKey: HBPWIUKYCWZADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitro-9H-fluorene
• IUPAC Traditional name: 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene
• Synonyms: 9-(4-bromobenzylidene)-2,4,5,7-tetranitro-9H-fluorene

Database IDs

• MDL Number: MFCD00218442
• PubChem SID: 162044614
• PubChem CID: 2775540

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.9489546
• LogD (pH = 7.4): 5.9489546
• Log P: 5.9489546
• Molar Refractivity: 131.0653 cm^3
• Polarizability: 44.200104 Å^3
• Polar Surface Area: 183.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false