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Nitro Blue Tetrazolium Chloride
CAS: 298-83-9 | C40H30Cl2N10O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
298-83-9
Molecular Formula:
C40H30Cl2N10O6
Molecular Mass:
817.65 g/mol
Names and Synonyms:
Nitro Blue Tetrazolium Chloride
2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3-(4-nitrophenyl)-5-phenyl-, chloride (1:2)
2H-Tetrazolium, 3,3′-(3,3′-dimethoxy-4,4′-biphenylylene)bis[2-(p-nitrophenyl)-5-phenyl-, dichloride
2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3-(4-nitrophenyl)-5-phenyl-, dichloride
Tetrazolium, 3,3′-(3,3′-dimethoxy-4,4′-biphenylylene)bis[2-(p-nitrophenyl)-5-phenyl-2H-chloride]
2,2′-Bis(p-nitrophenyl)-5,5′-diphenyl-3,3′-(3,3′-dimethoxy-4,4′-biphenylylene)ditetrazolium chloride
3,3′-(3,3′-Dimethoxy-4,4′-biphenylylene)bis[2-(p-nitrophenyl)-5-phenyl-2H-tetrazolium chloride]
3,3′-(3,3′-Dimethoxy-4,4′-diphenylene)bis[2-(p-nitrophenyl)-5-phenyltetrazolium chloride]
2,2′-Di-p-nitrophenyl-5,5′-diphenyl-3,3′-bis(3,3′-dimethoxy-4,4′-biphenylene)ditetrazolium chloride
2,2′-Dinitrophenyl-5,5′-diphenyl-3,3′-dimethoxy-4,4′-diphenylene)ditetrazolium chloride
Nitro BT
Tetrazolium Nitro BT
Tetrazolium nitro blue
Nitro Blue Tetrazolium
Nitro Tetrazolium BT
p-Nitro blue tetrazolium
2,2′-Bis(p-nitrophenyl)-5,5′-diphenyl-3,3′-(3,3′-dimethoxy-4,4′-diphenylene)ditetrazolium chloride
Nitrotetrazolium Chloride Blue
Nitrotetrazolium blue
p-Nitrotetrazolium blue
Nitro Blue Tetrazolium chloride
NBT
p-Nitro blue tetrazolium chloride
NBT (dye)
p-NBT
NTB
NSC 27622
Nitro TB
Identifiers:
SMILES:
COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1.[Cl-].[Cl-]
InChI:
InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,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 | 817.65 g/mol | CAS Common Chemistry |
| 816.17268404 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitro_blue_tetrazolium_chloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-].O=N(=O)C=1C=CC(=CC1)[N+]2=NC(=NN2C3=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)C=8C=CC=CC8 | CAS Common Chemistry |
| InChI | InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=FSVCQIDHPKZJSO-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Nitro Blue Tetrazolium | CAS Common Chemistry |
| Nitro blue tetrazolium chloride | CAS Common Chemistry | |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 173.92 Ų | RDKit |
| LogP | 0.24400000000000177 | RDKit |
| Molar Refractivity | 202.06079999999955 | RDKit |
