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Tetranitro Blue Tetrazolium
CAS: 1184-43-6 | C40H28Cl2N12O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1184-43-6
Molecular Formula:
C40H28Cl2N12O10
Molecular Mass:
907.64 g/mol
Names and Synonyms:
Tetranitro Blue Tetrazolium
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
Tetranitro Blue Tetrazolium
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
Identifiers:
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-]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 907.64 g/mol | CAS Common Chemistry |
| 907.6439999999998 g/mol | RDKit | |
| 906.142840456 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=N(=O)C=1C=CC(=CC1)C2=NN(C3=CC=C(C=C3OC)C=4C=CC(=C(OC)C4)N5N=C(N=[N+]5C=6C=CC(=CC6)N(=O)=O)C=7C=CC(=CC7)N(=O)=O)[N+](=N2)C=8C=CC(=CC8)N(=O)=O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=VCESGVLABVSDRO-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Tetranitro Blue Tetrazolium | CAS Common Chemistry |
| Heavy Atom Count | 64 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 260.2 Ų | RDKit |
| LogP | 0.06040000000000201 | RDKit |
| Molar Refractivity | 215.36959999999956 | RDKit |
