Back to Search
Molecule
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
Identifiers
CAS Registry Number
1871-22-3
SMILES
COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccccc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)nn1-c1ccccc1.[Cl-].[Cl-]
InChI Key
MUUHXGOJWVMBDY-UHFFFAOYSA-L
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
Names and Synonyms
- Blue Tetrazolium Common Name
- 2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3,5-diphenyl-, chloride (1:2) Synonym
- 3,3′-(3,3′-Dimethoxy-4,4′-biphenylylene)bis[2,5-diphenyl-2H-tetrazolium chloride] Synonym
- 2H-Tetrazolium, 3,3′-(3,3′-dimethoxy-4,4′-biphenylylene)bis[2,5-diphenyl-, dichloride Synonym
- 2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3,5-diphenyl-, dichloride Synonym
- Blue tetrazolium Synonym
- BT Synonym
- 3,3′-Dianisolebis[4,4′-(3,5-diphenyl)tetrazolium chloride] Synonym
- 3,3′-(3,3′-Dimethoxy-4,4′-biphenylene)bis[2,5-diphenyl-2H-tetrazolium chloride] Synonym
- Ditetrazolium chloride Synonym
- Tetrazolium blue Synonym
- 2,2′,5,5′-Tetraphenyl-3,3′-(3,3′-dimethoxy-4,4′-diphenylene)ditetrazolium chloride Synonym
- Blue tetrazolium chloride Synonym
- 2,2′-(m,m′-Dimethoxy-p,p′-biphenylene)bis(3,5-diphenyltetrazolium chloride) Synonym
- BT (dye) Synonym
- NSC 27623 Synonym
- Tetrazolium blue chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 727.66 g/mol | CAS Common Chemistry |
| 727.6560000000001 g/mol | RDKit | |
| 727.656 g/mol | RDKit | |
| 727.65 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 87.63999999999999 Ų | RDKit |
| 87.64 Ų | RDKit | |
| LogP | 0.42760000000000176 | RDKit |
| 0.4276 | RDKit | |
| Molar Refractivity | 188.7519999999995 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 726.2025276239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 727.66 g/mol. Edit any field — others recompute live.
