chempirical

Tetranitro blue tetrazolium

C40H28Cl2N12O10CAS 1184-43-6907.64 g/mol

Open in Covalent MOL file
ON+NN+OO−NNN+OO−ON+NN+OO−NNN+OO−Cl−Cl−
EtherNitro

Properties

Molecular formula
C40H28Cl2N12O10
Molar mass
907.64 g/mol
Exact mass
906.1428 Da
logP
0.06Crippen estimate
Polar surface area
260.2 Ų
H-bond donors / acceptors
0 / 14
Rotatable bonds
13

Identifiers

CAS number
1184-43-6
SMILES
COc1cc(-c2ccc(-[n+]3nc(-c4ccc([N+](=O)[O-])cc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-[n+]1nc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc([N+](=O)[O-])cc1.[Cl-].[Cl-]
InChIKey
VCESGVLABVSDRO-UHFFFAOYSA-L
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

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Names and synonyms

14 names · show all
  • 2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3,5-bis(4-nitrophenyl)-, chloride (1:2)
  • [3,3′-(3,3′-Dimethoxy-4,4′-biphenylylene)bis[2,5-bis(p-nitrophenyl)-2H-tetrazolium chloride]]
  • 2H-Tetrazolium, 3,3′-(3,3′-dimethoxy-4,4′-biphenylylene)bis[2,5-bis(p-nitrophenyl)-, dichloride
  • 2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3,5-bis(4-nitrophenyl)-, dichloride
  • 2,2′,5,5′-Tetrakis-p-(nitrophenyl)-3,3′-bis(3,3′-dimethoxy-4,4′-diphenylene)ditetrazolium chloride
  • TNBT
  • Tetranitro-BT
  • 2,2′,5,5′-Tetrakis(p-nitrophenyl)-3,3′-(3,3′-dimethoxy-4,4′-diphenylene)ditetrazolium chloride
  • Blue p-nitrotetrazolium chloride
  • Tetranitrotetrazolium blue
  • Tetranitroblue tetrazolium chloride
  • NSC 121208
  • 2,2′,5,5′-Tetra-p-nitrophenyl-3,3′-(3,3′-dimethoxy-4,4′-biphenylene)ditetrazolium chloride
  • Nitroblue monotetrazolium chloride

Work with Tetranitro blue tetrazolium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Nitro blue tetrazolium chloride298-83-993 % similar Blue tetrazolium1871-22-368 % similar Int (chemical)146-68-954 % similar 1,2-Dimethoxy-4-nitrobenzene709-09-139 % similar 2,4-Dinitroanisole119-27-738 % similar 5-(2,4-Disulfophenyl)-2-(4-iodophenyl)-3-(4-nitrophenyl)-2H-tetrazolium inner salt sodium salt (1:1)150849-52-838 % similar 2-Methoxy-1-methyl-4-nitrobenzene13120-77-937 % similar 1-Methoxy-2-methyl-4-nitrobenzene50741-92-937 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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