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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
Loading 3D structure...
Basic Information
CAS Registry Number:
16071-86-6
Molecular Formula:
C31H18CuN6Na2O9S
Molecular Weight:
760.1110000000003 g/mol
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
Identifiers:
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:
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
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
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 13 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 9 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 5 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 258.06999999999994 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.15539999999999599 | RDKit |
| molecular_mass | 760.11 g/mol | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=HZBTZQVWJPRVDN-UHFFFAOYSA-J None | Legacy Database |
| cas-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) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 158.2898999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 760.1110000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 758.9947332160001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 50 count | RDKit |