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Molecule
Nitro Blue Tetrazolium Chloride
CAS: 298-83-9 · C40H30Cl2N10O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 298-83-9
- Molecular Formula
- C40H30Cl2N10O6
- Molecular Mass
- 817.65 g/mol
Identifiers
CAS Registry Number
298-83-9
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 Key
FSVCQIDHPKZJSO-UHFFFAOYSA-L
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
Names and Synonyms
- Nitro Blue Tetrazolium Chloride Synonym
- 2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3-(4-nitrophenyl)-5-phenyl-, chloride (1:2) Synonym
- 2H-Tetrazolium, 3,3′-(3,3′-dimethoxy-4,4′-biphenylylene)bis[2-(p-nitrophenyl)-5-phenyl-, dichloride Synonym
- 2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3-(4-nitrophenyl)-5-phenyl-, dichloride Synonym
- Tetrazolium, 3,3′-(3,3′-dimethoxy-4,4′-biphenylylene)bis[2-(p-nitrophenyl)-5-phenyl-2H-chloride] Synonym
- 2,2′-Bis(p-nitrophenyl)-5,5′-diphenyl-3,3′-(3,3′-dimethoxy-4,4′-biphenylylene)ditetrazolium chloride Synonym
- 3,3′-(3,3′-Dimethoxy-4,4′-biphenylylene)bis[2-(p-nitrophenyl)-5-phenyl-2H-tetrazolium chloride] Synonym
- 3,3′-(3,3′-Dimethoxy-4,4′-diphenylene)bis[2-(p-nitrophenyl)-5-phenyltetrazolium chloride] Synonym
- 2,2′-Di-p-nitrophenyl-5,5′-diphenyl-3,3′-bis(3,3′-dimethoxy-4,4′-biphenylene)ditetrazolium chloride Synonym
- 2,2′-Dinitrophenyl-5,5′-diphenyl-3,3′-dimethoxy-4,4′-diphenylene)ditetrazolium chloride Synonym
- Nitro BT Synonym
- Tetrazolium Nitro BT Synonym
- Tetrazolium nitro blue Synonym
- Nitro Blue Tetrazolium Synonym
- Nitro Tetrazolium BT Synonym
- p-Nitro blue tetrazolium Synonym
- 2,2′-Bis(p-nitrophenyl)-5,5′-diphenyl-3,3′-(3,3′-dimethoxy-4,4′-diphenylene)ditetrazolium chloride Synonym
- Nitrotetrazolium Chloride Blue Synonym
- Nitrotetrazolium blue Synonym
- p-Nitrotetrazolium blue Synonym
- Nitro Blue Tetrazolium chloride Synonym
- NBT Synonym
- p-Nitro blue tetrazolium chloride Synonym
- NBT (dye) Synonym
- p-NBT Synonym
- NTB Synonym
- NSC 27622 Synonym
- Nitro TB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 817.65 g/mol | CAS Common Chemistry |
| 817.644 g/mol | chempirical lib | |
| 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 |
| 10 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 173.92 Ų | RDKit |
| 174.52 Ų | chempirical lib | |
| LogP | 0.24400000000000177 | RDKit |
| 0.244 | RDKit | |
| Molar Refractivity | 202.06079999999955 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 816.17268404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 817.65 g/mol. Edit any field — others recompute live.
