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Molecule

Cuprate(2-), [2-Hydroxy-5-[2-[4′-[2-[2-(Hydroxy-Κo)-6-Hydroxy-3-[2-[2-(Hydroxy-Κo)-5-Sulfophenyl]Diazenyl-Κn1]Phenyl]Diazenyl][1,1′-Biphenyl]-4-Yl]Diazenyl]Benzoato(4-)]-, Sodium (1:2)

CAS: 16071-86-6 · C31H18CuN6Na2O9S

2D Structure

3D Structure

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Basic Information

CAS Registry Number
16071-86-6
Molecular Formula
C31H18CuN6Na2O9S
Molecular Mass
760.11 g/mol

Identifiers

CAS Registry Number

16071-86-6

SMILES

O=C(O)c1cc(N=Nc2ccc(-c3ccc(N=Nc4c([O-])ccc(N=Nc5cc(S(=O)(=O)O)ccc5[O-])c4[O-])cc3)cc2)ccc1[O-].[Cu+2].[Na+].[Na+]

InChI Key

HZBTZQVWJPRVDN-UHFFFAOYSA-J

InChI

InChI=1S/C31H22N6O9S.Cu.2Na/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39;;;/h1-16,38-41H,(H,42,43)(H,44,45,46);;;/q;+2;2*+1/p-4

Names and Synonyms

  • Cuprate(2-), [2-Hydroxy-5-[2-[4′-[2-[2-(Hydroxy-Κo)-6-Hydroxy-3-[2-[2-(Hydroxy-Κo)-5-Sulfophenyl]Diazenyl-Κn1]Phenyl]Diazenyl][1,1′-Biphenyl]-4-Yl]Diazenyl]Benzoato(4-)]-, Sodium (1:2) Synonym
  • Cuprate(2-), [2-hydroxy-5-[2-[4′-[2-[2-(hydroxy-κO)-6-hydroxy-3-[2-[2-(hydroxy-κO)-5-sulfophenyl]diazenyl-κN1]phenyl]diazenyl][1,1′-biphenyl]-4-yl]diazenyl]benzoato(4-)]-, sodium (1:2) Synonym
  • Copper, [dihydrogen 5-[[4′-[[2,6-dihydroxy-3-[(2-hydroxy-5-sulfophenyl)azo]phenyl]azo]-4-biphenylyl]azo]salicylato(2-)]-, disodium salt Synonym
  • C.I. Direct Brown 95 Synonym
  • Cuprate(2-), [5-[[4′-[[2,6-dihydroxy-3-[(2-hydroxy-5-sulfophenyl)azo]phenyl]azo][1,1′-biphenyl]-4-yl]azo]-2-hydroxybenzoato(4-)]-, disodium Synonym
  • Cuprate(2-), [5-[[4′-[[2-(hydroxy-κO)-6-hydroxy-3-[[2-(hydroxy-κO)-5-sulfophenyl]azo-κN1]phenyl]azo][1,1′-biphenyl]-4-yl]azo]-2-hydroxybenzoato(4-)]-, disodium Synonym
  • Benzoic acid, 5-[[4′-[[2,6-dihydroxy-3-[(2-hydroxy-5-sulfophenyl)azo]phenyl]azo][1,1′-biphenyl]-4-yl]azo]-2-hydroxy-, copper complex Synonym
  • C.I. 30145 Synonym
  • Aizen Primula Brown BRLH Synonym
  • Aizen Primula Brown PLH Synonym
  • Amanil Fast Brown BRL Synonym
  • Amanil Supra Brown LBL Synonym
  • Atlantic Fast Brown BRL Synonym
  • Atlantic Resin Fast Brown BRL Synonym
  • Belamine Fast Brown BRLL Synonym
  • Benzanil Supra Brown BRLL Synonym
  • Benzanil Supra Brown BRLN Synonym
  • Brown 4EMBL Synonym
  • Calcodur Brown BRL Synonym
  • Chloramine Fast Brown BRL Synonym
  • Chloramine Fast Cutch Brown PL Synonym
  • Chlorantine Fast Brown BRLL Synonym
  • Chrome Leather Brown BRLL Synonym
  • Chrome Leather Brown BRSL Synonym
  • Cuprofix Brown GL Synonym
  • Derma Fast Brown W-GL Synonym
  • Dermafix Brown PL Synonym
  • Dialuminous Brown BRS Synonym
  • Diaphtamine Light Brown BRLL Synonym
  • Diazine Fast Brown RSL Synonym
  • Diazol Light Brown BRN Synonym
  • Dicorel Brown LMR Synonym
  • Diphenyl Fast Brown BRL Synonym
  • Direct Brown 95 Synonym
  • Direct Brown BRL Synonym
  • Direct Fast Brown BRL Synonym
  • Direct Fast Brown LMR Synonym
  • Direct Light Brown BRS Synonym
  • Direct Supra Light Brown ML Synonym
  • Durazol Brown BR Synonym
  • Durofast Brown BRL Synonym
  • Eliamina Light Brown BRL Synonym
  • Enianil Light Brown BRL Synonym
  • Fastolite Brown BRL Synonym
  • Fastusol Brown LBRSA Synonym
  • Fastusol Brown LBRSN Synonym
  • Fenaluz Brown BRL Synonym
  • Helion Brown BRSL Synonym
  • Hispaluz Brown BRL Synonym
  • Kayarus Supra Brown BRS Synonym
  • KCA Light Fast Brown BR Synonym
  • Paranol Fast Brown BRL Synonym
  • Peeramine Fast Brown BRL Synonym
  • Pontamine Fast Brown BRL Synonym
  • Pontamine Fast Brown NP Synonym
  • Pyrazol Fast Brown BRL Synonym
  • Pyrazoline Brown BRL Synonym
  • Saturn Brown LBR Synonym
  • Sirius Supra Brown BRL Synonym
  • Sirius Supra Brown BRS Synonym
  • Solantine Brown BRL Synonym
  • Solar Brown PL Synonym
  • Solex Brown R Synonym
  • Solius Light Brown BRLL Synonym
  • Solius Light Brown BRS Synonym
  • Sumilight Supra Brown BRS Synonym
  • Suprazo Brown BRL Synonym
  • Suprexcel Brown BRL Synonym
  • Tertrodirect Fast Brown BR Synonym
  • Tetramine Fast Brown BRDN Extra Synonym
  • Tetramine Fast Brown BRP Synonym
  • Tetramine Fast Brown BRS Synonym
  • Triantine Brown BRS Synonym
  • Triantine Fast Brown OG Synonym
  • Triantine Fast Brown OR Synonym
  • Triantine Light Brown BRS Synonym
  • Triantine Light Brown OG Synonym
  • Direct Lightfast Brown M Synonym
  • Sirius Supra Brown BR Synonym
  • Vopsider Brown DLMR Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 760.11 g/mol CAS Common Chemistry
760.1110000000003 g/mol RDKit
760.111 g/mol RDKit
767.16 g/mol chempirical lib
Canonical SMILES [Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC4=C(O)C=CC5=C4[O-][Cu+2]6[O-]C7=CC=C(C=C7N=[N]56)S(=O)(=O)[O-])C=C3)=CC=C1O CAS Common Chemistry
InChI InChI=1S/C31H22N6O9S.Cu.2Na/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39;;;/h1-16,38-41H,(H,42,43)(H,44,45,46);;;/q;+2;2*+1/p-4 CAS Common Chemistry
InChI Key InChIKey=HZBTZQVWJPRVDN-UHFFFAOYSA-J CAS Common Chemistry
Name Cuprate(2-), [2-hydroxy-5-[2-[4′-[2-[2-(hydroxy-κO)-6-hydroxy-3-[2-[2-(hydroxy-κO)-5-sulfophenyl]diazenyl-κN1]phenyl]diazenyl][1,1′-biphenyl]-4-yl]diazenyl]benzoato(4-)]-, sodium (1:2) CAS Common Chemistry
Heavy Atom Count 50 RDKit
Hydrogen Bond Acceptors 13 RDKit
Hydrogen Bond Donors 2 RDKit
Rotatable Bonds 9 RDKit
Aromatic Ring Count 5 RDKit
Topological Polar Surface Area 258.06999999999994 Ų RDKit
258.07 Ų RDKit
234.75 Ų chempirical lib
LogP -0.15539999999999599 RDKit
-0.1554 RDKit
Molar Refractivity 158.2898999999998 cm³/mol RDKit
Ring Count 5 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.0 RDKit
Exact Mass 758.9947332160001 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 = 760.11 g/mol. Edit any field — others recompute live.

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