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42798-98-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:102777 http://www.chembase.cn/molecule-102777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
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)-1,2λ5,3,4-tetrazol-2-ylium-2-yl]-3-methoxyphenyl}-2-methoxyphenyl)-3,5-bis(4-nitrophenyl)-1,2λ5,3,4-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
CAS Number
42798-98-1
1184-43-6
EC Number
214-665-1
MDL Number
MFCD00036338
Beilstein Number
3897475
PubChem SID
162090074
24900185
24889015
PubChem CID
121822

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 14  H Donor
LogD (pH = 5.5) 4.3272514  LogD (pH = 7.4) 4.3272514 
Log P 4.3272514  Molar Refractivity 289.9094 cm3
Polarizability 85.97896 Å3 Polar Surface Area 270.92 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~170 °C (dec.) expand Show data source
Storage Condition
2-8°C expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
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German water hazard class
3 expand Show data source
Risk Statements
45 expand Show data source
Safety Statements
53 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H350 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
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 expand Show data source
Eyeshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥85% (AT) expand Show data source
≥90% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
Loss on Drying
≤25% loss on drying expand Show data source
Empirical Formula (Hill Notation)
C40H28Cl2N12O10 expand Show data source
C40H31ClN12O10 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02103015 external link
Crystalline, completely soluble.
Redox indicator for enzymes.
Sigma Aldrich - T4000 external link
Packaging
1 g in glass bottle
50, 100, 250, 500 mg in glass bottle
Sigma Aldrich - 87961 external link
General description
crystallized with ~2 mol ethanol
Other Notes
Review: Tetrazolium salts and formazans1; Detection of hydrolases (with indoxyl substrates)2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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