mercury(4+) ion bis(1-phenyl-2-[(E)-(phenylimino)carbamothioyl]hydrazine-1,2-diide)

• ChemBase ID: 174862
• Molecular Formular: C26H20HgN8S2
• Molecular Mass: 709.2106
• Monoisotopic Mass: 710.09587768
• SMILES: [N-](C(=S)/N=N/c1ccccc1)[N-]c1ccccc1.[Hg+4].[N-]([N-]C(=S)/N=N/c1ccccc1)c1ccccc1
• Canonical SMILES: S=C(/N=N/c1ccccc1)[N-][N-]c1ccccc1.S=C(/N=N/c1ccccc1)[N-][N-]c1ccccc1.[Hg+4]
• InChI: InChI=1S/2C13H10N4S.Hg/c2*18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12;/h2*1-10H;/q2*-2;+4
• InChIKey: LHGHFUCGCYTBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: mercury(4+) ion bis(1-phenyl-2-[(E)-(phenylimino)carbamothioyl]hydrazine-1,2-diide)
• IUPAC Traditional name: mercury(4+) ion bis(1-phenyl-2-[(E)-phenyliminocarbamothioyl]hydrazine-1,2-diide)
• Synonyms: Bis(dithizonato)mercury; Mercury 2-Phenylhydrazidato]-bis[(phenylazo)thioformic Acid; Mercuric Bis(diphenylthiocarbazone); Mercuric Dithizonate; Mercury(II) Bis(dithizonate)

Database IDs

• CAS Number: 14783-59-6
• PubChem SID: 164230772
• PubChem CID: 71750864

CALCULATED PROPERTIES

• Acid pKa: 11.184186
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2586465
• LogD (pH = 7.4): 4.2585845
• Log P: 4.2586474
• Molar Refractivity: 78.3105 cm^3
• Polarizability: 28.607178 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M800600

Compound useful in photochromic applications.

REFERENCES

• Qi, S., et al.: J. Mod. Optic., 51, 1671 (2004)
• Yang, X., et al.: Optic. Mat., 27, 1358 (2004)