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Molecule

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

Identifiers

CAS Registry Number

1184-43-6

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 Key

VCESGVLABVSDRO-UHFFFAOYSA-L

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

Names and Synonyms

  • Tetranitro Blue Tetrazolium Synonym
  • 2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3,5-bis(4-nitrophenyl)-, chloride (1:2) Synonym
  • [3,3′-(3,3′-Dimethoxy-4,4′-biphenylylene)bis[2,5-bis(p-nitrophenyl)-2H-tetrazolium chloride]] Synonym
  • 2H-Tetrazolium, 3,3′-(3,3′-dimethoxy-4,4′-biphenylylene)bis[2,5-bis(p-nitrophenyl)-, dichloride Synonym
  • 2H-Tetrazolium, 2,2′-(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis[3,5-bis(4-nitrophenyl)-, dichloride Synonym
  • 2,2′,5,5′-Tetrakis-p-(nitrophenyl)-3,3′-bis(3,3′-dimethoxy-4,4′-diphenylene)ditetrazolium chloride Synonym
  • Tetranitro Blue Tetrazolium Synonym
  • TNBT Synonym
  • Tetranitro-BT Synonym
  • 2,2′,5,5′-Tetrakis(p-nitrophenyl)-3,3′-(3,3′-dimethoxy-4,4′-diphenylene)ditetrazolium chloride Synonym
  • Blue p-nitrotetrazolium chloride Synonym
  • Tetranitrotetrazolium blue Synonym
  • Tetranitroblue tetrazolium chloride Synonym
  • NSC 121208 Synonym
  • 2,2′,5,5′-Tetra-p-nitrophenyl-3,3′-(3,3′-dimethoxy-4,4′-biphenylene)ditetrazolium chloride Synonym
  • Nitroblue monotetrazolium chloride Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 907.64 g/mol CAS Common Chemistry
907.6439999999998 g/mol RDKit
907.644 g/mol RDKit
907.638 g/mol chempirical lib
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
14 RDKit
Hydrogen Bond Donors 0 RDKit
Rotatable Bonds 13 RDKit
Aromatic Ring Count 8 RDKit
Topological Polar Surface Area 260.2 Ų RDKit
251.12 Ų chempirical lib
LogP 0.06040000000000201 RDKit
0.0604 RDKit
Molar Refractivity 215.36959999999956 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.05 RDKit
Exact Mass 906.142840456 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

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 = 907.64 g/mol. Edit any field — others recompute live.

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