2-{4-[4-(diphenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium-2-yl)phenyl]phenyl}-3,5-diphenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium dichloride

• ChemBase ID: 102649
• Molecular Formular: C38H28Cl2N8
• Molecular Mass: 667.58852
• Monoisotopic Mass: 666.1813983
• SMILES: c1ccc(cc1)c1nn(c2ccccc2)[n+](n1)c1ccc(cc1)c1ccc(cc1)[n+]1nc(nn1c1ccccc1)c1ccccc1.[Cl-].[Cl-]
• Canonical SMILES: c1ccc(cc1)n1nc(n[n+]1c1ccc(cc1)c1ccc(cc1)[n+]1nc(nn1c1ccccc1)c1ccccc1)c1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C38H28N8.2ClH/c1-5-13-31(14-6-1)37-39-43(33-17-9-3-10-18-33)45(41-37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)46-42-38(32-15-7-2-8-16-32)40-44(46)34-19-11-4-12-20-34;;/h1-28H;2*1H/q+2;;/p-2
• InChIKey: WYFYSTBFFDOVJW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(diphenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium-2-yl)phenyl]phenyl}-3,5-diphenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium dichloride; 2-{4-[4-(diphenyl-3H-1,2λ^5,3,4-tetrazol-2-ylium-2-yl)phenyl]phenyl}-3,5-diphenyl-3H-1,2λ^5,3,4-tetrazol-2-ylium dichloride
• IUPAC Traditional name: 2-{4-[4-(diphenyl-1,2$l^{5},3,4-tetrazol-2-ylium-2-yl)phenyl]phenyl}-3,5-diphenyl-1,2$l^{5},3,4-tetrazol-2-ylium dichloride; 2-{4-[4-(diphenyl-1,2λ^5,3,4-tetrazol-2-ylium-2-yl)phenyl]phenyl}-3,5-diphenyl-1,2λ^5,3,4-tetrazol-2-ylium dichloride
• Synonyms: 3,3'-(4,4'-Biphenylene)bis(2,5-diphenyl-2H-tetrazolium chloride; 2,2',5,5'-Tetraphenyl-3,3'[p-di-phenylene]ditetrazolium chloride ; NEOTETRAZOLIUM CHLORIDE; 2,2′,5,5′-Tetraphenyl-3,3′-(p-diphenylene)ditetrazolium chloride; Neotetrazolium chloride; 3,3′-(4,4′-Biphenylene)bis(2,5-diphenyl-2H-tetrazolium chloride); NTC; NeoT; Neotetrazolium chloride form; NEOTETRAZOLIUM CHLORIDE DIFORMAZAN; 氯化新四唑; 3,3′-(4,4′-亚联苯基)双(2,5-二苯基-2H-氯化四唑); 3,3′-(4,4′-联苯基)双(2,5-二苯基-2H-四唑鎓氯化物); 新四氮唑; 新四唑 氯化物形式

Database IDs

• CAS Number: 298-95-3
• EC Number: 206-070-0
• MDL Number: MFCD00011965
• Beilstein Number: 3887530
• PubChem SID: 162090556
• PubChem CID: 2723605

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0182514
• LogD (pH = 7.4): 5.0182514
• Log P: 5.0182514
• Molar Refractivity: 247.6842 cm^3
• Polarizability: 73.77154 Å^3
• Polar Surface Area: 69.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: yellow crystalline
• Melting Point: 230 °C (dec.)(lit.)
• Absorption Wavelength: λmax 250 nm

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C38H28Cl2N8

DETAILS

MP Biomedicals - 02102436

Yellow crystals
For the histochem