4-[2-(2-nitro-4-{3-nitro-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-one

• ChemBase ID: 112497
• Molecular Formular: C24H16N6O6
• Molecular Mass: 484.42044
• Monoisotopic Mass: 484.11313226
• SMILES: [O-][N+](=O)c1c(N/N=C\2/C=CC(=O)C=C2)ccc(c1)c1cc(c(N/N=C\2/C=CC(=O)C=C2)cc1)[N+](=O)[O-]
• Canonical SMILES: O=C1C=C/C(=N/Nc2ccc(cc2[N+](=O)[O-])c2ccc(c(c2)[N+](=O)[O-])N/N=C/2\C=CC(=O)C=C2)/C=C1
• InChI: InChI=1S/C24H16N6O6/c31-19-7-3-17(4-8-19)25-27-21-11-1-15(13-23(21)29(33)34)16-2-12-22(24(14-16)30(35)36)28-26-18-5-9-20(32)10-6-18/h1-14,27-28H
• InChIKey: PCHMGEUYLQEZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-nitro-4-{3-nitro-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 4-[2-(2-nitro-4-{3-nitro-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-one
• Synonyms: 3,3'-DINITRO-4,4'-bis(4-HYDROXYPHENYLAZO)BIPHENYL

Database IDs

• PubChem SID: 162106729
• PubChem CID: 5368818

CALCULATED PROPERTIES

• Acid pKa: 13.606246
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 7.0969777
• LogD (pH = 7.4): 7.1260414
• Log P: 7.1319046
• Molar Refractivity: 139.2606 cm^3
• Polarizability: 48.569683 Å^3
• Polar Surface Area: 174.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05224421

MP Biomedicals Rare Chemical collection