2-(4-{4-[bis(4-nitrophenyl)-3H-1,2λ5,3,4-tetrazol-2-ylium-2-yl]-3-methoxyphenyl}-2-methoxyphenyl)-3,5-bis(4-nitrophenyl)-3H-1,2λ5,3,4-tetrazol-2-ylium dichloride

• ChemBase ID: 102777
• Molecular Formular: C40H28Cl2N12O10
• Molecular Mass: 907.63072
• Monoisotopic Mass: 906.14284052
• SMILES: [Cl-].[Cl-].COc1cc(ccc1[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-])c1cc(OC)c(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-])c1ccc(c(c1)OC)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-].[Cl-].[Cl-]
• InChI: InChI=1S/C40H28N12O10.2ClH/c1-61-37-23-27(7-21-35(37)47-43-39(25-3-9-31(10-4-25)49(53)54)41-45(47)29-13-17-33(18-14-29)51(57)58)28-8-22-36(38(24-28)62-2)48-44-40(26-5-11-32(12-6-26)50(55)56)42-46(48)30-15-19-34(20-16-30)52(59)60;;/h3-24H,1-2H3;2*1H/q+2;;/p-2
• InChIKey: VCESGVLABVSDRO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[bis(4-nitrophenyl)-3H-1,2λ^5,3,4-tetrazol-2-ylium-2-yl]-3-methoxyphenyl}-2-methoxyphenyl)-3,5-bis(4-nitrophenyl)-3H-1,2λ^5,3,4-tetrazol-2-ylium dichloride; 2-(4-{4-[bis(4-nitrophenyl)-3H-1,2$l^{5},3,4-tetrazol-2-ylium-2-yl]-3-methoxyphenyl}-2-methoxyphenyl)-3,5-bis(4-nitrophenyl)-3H-1,2$l^{5},3,4-tetrazol-2-ylium dichloride
• IUPAC Traditional name: 2-(4-{4-[bis(4-nitrophenyl)-1,2λ^5,3,4-tetrazol-2-ylium-2-yl]-3-methoxyphenyl}-2-methoxyphenyl)-3,5-bis(4-nitrophenyl)-1,2λ^5,3,4-tetrazol-2-ylium dichloride; 2-(4-{4-[bis(4-nitrophenyl)-1,2$l^{5},3,4-tetrazol-2-ylium-2-yl]-3-methoxyphenyl}-2-methoxyphenyl)-3,5-bis(4-nitrophenyl)-1,2$l^{5},3,4-tetrazol-2-ylium dichloride
• Synonyms: 2,2′,5,5′-Tetra-p-nitrophenyl-3,3′-(3,3′-dimethoxy-4,4′-diphenylene)ditetrazolium chloride; Tetranitro Blue Tetrazolium Chloride; TETRA NITRO BLUE TETRAZOLIUM CHLORIDE DIFORMAZAN; TNBT; 3,3'(3,3'-Dimethoxy-4,4'-biphenylene)-bis[2,5-bis-(p-nitro-phenyl)]-2H-tetrazolium chloride; Tetranitrotetrazolium blue chloride; TETRA NITRO BLUE TETRAZOLIUM CHLORIDE; 3,3′-(3,3′-Dimethoxy-4,4′-biphenylene)bis[2,5-bis(p-nitrophenyl)-2H-tetrazolium chloride]; Tetranitroblue tetrazolium chloride; 2,2′,5,5′-四-对硝基苯基-3,3′-(3,3′-二甲氧基-4,4′-二亚苯基)双四唑氯化物; 氯化硝基四氮唑蓝

Database IDs

• CAS Number: 42798-98-1; 1184-43-6
• EC Number: 214-665-1
• MDL Number: MFCD00036338
• Beilstein Number: 3897475
• PubChem SID: 24889015; 162090074; 24900185
• PubChem CID: 121822

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): 4.3272514
• LogD (pH = 7.4): 4.3272514
• Log P: 4.3272514
• Molar Refractivity: 289.9094 cm^3
• Polarizability: 85.97896 Å^3
• Polar Surface Area: 270.92 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~170 °C (dec.)

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45
• Safety Statements: 53
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (AT); ≥90%
• Ignition Residue: ≤0.1%
• Loss on Drying: ≤25% loss on drying
• Empirical Formula (Hill Notation): C40H28Cl2N12O10; C40H31ClN12O10

DETAILS

MP Biomedicals - 02103015

Crystalline, completely soluble.
Redox indicator for enzymes.

Sigma Aldrich - T4000

Packaging
1 g in glass bottle
50, 100, 250, 500 mg in glass bottle

Sigma Aldrich - 87961

General description
crystallized with ~2 mol ethanol
Other Notes
Review: Tetrazolium salts and formazans1; Detection of hydrolases (with indoxyl substrates)2