4-bromo-2-[(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)methyl]phenol; N,N-dimethylformamide

• ChemBase ID: 79848
• Molecular Formular: C23H16BrN5O10
• Molecular Mass: 602.30464
• Monoisotopic Mass: 601.00805374
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1cc(ccc1O)Br)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-].O=CN(C)C
• Canonical SMILES: Brc1ccc(c(c1)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])O.O=CN(C)C
• InChI: InChI=1S/C20H9BrN4O9.C3H7NO/c21-10-1-2-18(26)9(3-10)4-13-14-5-11(22(27)28)7-16(24(31)32)19(14)20-15(13)6-12(23(29)30)8-17(20)25(33)34;1-4(2)3-5/h1-8,26H;3H,1-2H3
• InChIKey: UDZNILZSFKLPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)methyl]phenol; N,N-dimethylformamide
• IUPAC Traditional name: 4-bromo-2-[(2,4,5,7-tetranitrofluoren-9-ylidene)methyl]phenol; dimethylformamide
• Synonyms: 4-bromo-2-[(2,4,5,7-tetranitro-9H-fluoren-9-yliden)methyl]phenol dimethylformamide

Database IDs

• MDL Number: MFCD01565827
• PubChem SID: 162044611
• PubChem CID: 2775534

CALCULATED PROPERTIES

• Acid pKa: 8.826037
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 5.6451855
• LogD (pH = 7.4): 5.6295037
• Log P: 5.645389
• Molar Refractivity: 133.0462 cm^3
• Polarizability: 44.88621 Å^3
• Polar Surface Area: 203.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false