zinc(2+) ion 4-{[4-(diazyn-1-ium-1-yl)phenyl]amino}benzene-1-diazonium tetrachloride

• ChemBase ID: 108324
• Molecular Formular: C12H9Cl4N5Zn
• Molecular Mass: 430.42536
• Monoisotopic Mass: 426.89034803
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].N#[N+]c1ccc(Nc2ccc(cc2)[N+]#N)cc1
• Canonical SMILES: N#[N+]c1ccc(cc1)Nc1ccc(cc1)[N+]#N.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
• InChI: InChI=1S/C12H9N5.4ClH.Zn/c13-16-11-5-1-9(2-6-11)15-10-3-7-12(17-14)8-4-10;;;;;/h1-8,15H;4*1H;/q+2;;;;;+2/p-4
• InChIKey: ZGMKZCQLNCOKKM-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion 4-{[4-(diazyn-1-ium-1-yl)phenyl]amino}benzene-1-diazonium tetrachloride
• IUPAC Traditional name: zinc, ion (zn2+) 4-{[4-(diazyn-1-ium-1-yl)phenyl]amino}benzenediazonium tetrachloride
• Synonyms: CLOTH FAST BLACK B

Database IDs

• CAS Number: 68348-77-6
• PubChem SID: 162093957
• PubChem CID: 6455873

CALCULATED PROPERTIES

• Acid pKa: 11.629831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.086168
• LogD (pH = 7.4): 3.0869198
• Log P: 3.0861585
• Molar Refractivity: 105.8364 cm^3
• Polarizability: 23.688828 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206925

MP Biomedicals Rare Chemical collection