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Blue Tetrazolium
CAS: 1871-22-3 | C40H32Cl2N8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1871-22-3
Molecular Formula:
C40H32Cl2N8O2
Molecular Mass:
727.66 g/mol
Names and Synonyms:
Blue Tetrazolium
2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3,5-diphenyl-, chloride (1:2)
3,3′-(3,3′-Dimethoxy-4,4′-biphenylylene)bis[2,5-diphenyl-2H-tetrazolium chloride]
2H-Tetrazolium, 3,3′-(3,3′-dimethoxy-4,4′-biphenylylene)bis[2,5-diphenyl-, dichloride
2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3,5-diphenyl-, dichloride
Blue tetrazolium
BT
3,3′-Dianisolebis[4,4′-(3,5-diphenyl)tetrazolium chloride]
3,3′-(3,3′-Dimethoxy-4,4′-biphenylene)bis[2,5-diphenyl-2H-tetrazolium chloride]
Ditetrazolium chloride
Tetrazolium blue
2,2′,5,5′-Tetraphenyl-3,3′-(3,3′-dimethoxy-4,4′-diphenylene)ditetrazolium chloride
Blue tetrazolium chloride
2,2′-(m,m′-Dimethoxy-p,p′-biphenylene)bis(3,5-diphenyltetrazolium chloride)
BT (dye)
NSC 27623
Tetrazolium blue chloride
Identifiers:
SMILES:
COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccccc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)nn1-c1ccccc1.[Cl-].[Cl-]
InChI:
InChI=1S/C40H32N8O2.2ClH/c1-49-37-27-31(23-25-35(37)47-43-39(29-15-7-3-8-16-29)41-45(47)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)34-21-13-6-14-22-34;;/h3-28H,1-2H3;2*1H/q+2;;/p-2
Key Properties
Melting Point
242-245 °C (decomp)
CAS Common Chemistry
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 | 727.66 g/mol | CAS Common Chemistry |
| 727.6560000000001 g/mol | RDKit | |
| 726.2025276239999 g/mol | RDKit | |
| Canonical SMILES | [Cl-].N1=C(N=[N+](C=2C=CC=CC2)N1C3=CC=C(C=C3OC)C=4C=CC(=C(OC)C4)N5N=C(N=[N+]5C=6C=CC=CC6)C=7C=CC=CC7)C=8C=CC=CC8 | CAS Common Chemistry |
| InChI | InChI=1S/C40H32N8O2.2ClH/c1-49-37-27-31(23-25-35(37)47-43-39(29-15-7-3-8-16-29)41-45(47)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)34-21-13-6-14-22-34;;/h3-28H,1-2H3;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=MUUHXGOJWVMBDY-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 242-245 °C (decomp) | CAS Common Chemistry |
| Name | Blue tetrazolium | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 87.63999999999999 Ų | RDKit |
| LogP | 0.42760000000000176 | RDKit |
| Molar Refractivity | 188.7519999999995 | RDKit |
