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