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Molecule
Direct Black 22
CAS: 6473-13-8 · C44H35N13Na3O11S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6473-13-8
- Molecular Formula
- C44H35N13Na3O11S3
- Molecular Mass
- 1087.02 g/mol
Identifiers
CAS Registry Number
6473-13-8
SMILES
Nc1ccc(N=Nc2ccc3cc(S(=O)(=O)O)c(N=Nc4ccc(Nc5ccc(N=Nc6c(S(=O)(=O)O)cc7ccc(N=Nc8ccc(N)cc8N)cc7c6O)cc5S(=O)(=O)O)cc4)c(O)c3c2)c(N)c1.[Na].[Na].[Na]
InChI Key
YLPKQYMRPUJLDG-UHFFFAOYSA-N
InChI
InChI=1S/C44H35N13O11S3.3Na/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48;;;/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;
Names and Synonyms
- Direct Black 22 Synonym
- 2-Naphthalenesulfonic acid, 6-[2-(2,4-diaminophenyl)diazenyl]-3-[2-[4-[[4-[2-[7-[2-(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]phenyl]amino]-3-sulfophenyl]diazenyl]-4-hydroxy-, sodium salt (1:3) Synonym
- 2-Naphthalenesulfonic acid, 6-[(2,4-diaminophenyl)azo]-3-[[4-[p-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulfo-2-naphthyl]azo]anilino]-3-sulfophenyl]azo]-4-hydroxy-, trisodium salt Synonym
- 2-Naphthalenesulfonic acid, 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]phenyl]amino]-3-sulfophenyl]azo]-4-hydroxy-, trisodium salt Synonym
- C.I. 35435 Synonym
- Aizen Primula Black ACH Synonym
- Amanil Fast Black FOR Synonym
- Artificial Silk Black CA Synonym
- Atlantic Formaldehyde Black GR Synonym
- Bali Black A Synonym
- Belaform Black G Synonym
- Benzanil Fast Black 2G Synonym
- Benzonerol A Synonym
- Benzonerol AFA extra Synonym
- Benzonerol Black VS Synonym
- Benzonerol VS Synonym
- Benzonerol VSF Synonym
- Calcoform Black RN Synonym
- Carbide Fast Black G Synonym
- Carbide Fast Black GA Synonym
- Chlorazol Black GF Synonym
- Chlorazol Black GFP Synonym
- Chrome Leather Black GA Synonym
- C.I. Direct Black 22 Synonym
- Cotton Black MA Synonym
- Cuprofix Black NF Synonym
- Dialuminous Black A Synonym
- Diazol Fast Black J Synonym
- Diazol Fast Black JN Synonym
- Direct Artificial Silk Black CA Synonym
- Direct Black 22 Synonym
- Direct Fast Black C Synonym
- Direct Fast Black NS Synonym
- Enianerol CA Synonym
- Erie Fast Black G Synonym
- Fenamin Black VA Synonym
- Formaldehyde Fast Black 2G Synonym
- Formaldehyde Fast Black G Synonym
- Formaldehyde Fast Black GA Synonym
- Formal Fast Black B Synonym
- Formal Fast Black G Synonym
- Formal Fast Black GG Synonym
- Formalide Black GR Synonym
- Hispamin Fast Dischargeable Black CA Synonym
- Interchem Formaldehyde Black GDW Synonym
- Kayarus Black B Synonym
- Neraldolo DA Synonym
- Nyanza Fast Black FAM Synonym
- Pharmaform Synonym
- Plutoform Black CAD-CF Synonym
- Plutoform Black CD Synonym
- Pontamine Fast Black PG Synonym
- Pontamine Fast Black PGR Synonym
- Pyrazoline Black Synonym
- Sumilight Black A Synonym
- Suprazo Black B Synonym
- Tertrodirect Black CA Synonym
- Tetrazo Black MS Synonym
- Tricufix Black RL Synonym
- Visco Black NF Synonym
- Visco Black NFA Synonym
- Viscoform Black G Synonym
- Viscose Black CA Synonym
- Viscose Black COT Synonym
- Vondacel Black A Synonym
- Diphenyl Black FG Synonym
- Pyrazol Black NF Synonym
- Direct Fast Black B Synonym
- Direct Fast Black B 160 Synonym
- Pyrazol Black G Synonym
- Direct Fast Black G Synonym
- Benzo Black A 250 Synonym
- Kayarus Black B 160 Synonym
- Direct Black CA Synonym
- Direct Black NBR Synonym
- Dyrect Black GR Synonym
- Solar Black 6NBI Synonym
- Direct Fast Black GF Synonym
- Everdirect Black VSF Synonym
- EMPA 132 Synonym
- Everdirect Fast Black VSF 600 Synonym
- Everlight Fast Black VSF 600 Synonym
- Fast Black VSF 600 Synonym
- Direct Black VSF 600 Synonym
- Direct Black GF Synonym
- Direct Black S Synonym
- Cibafix Black E-R Synonym
- Kayarus Black B 300 Synonym
- Direct Fast Blue GF Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1087.02 g/mol | CAS Common Chemistry |
| 1087.0149999999999 g/mol | RDKit | |
| 1087.015 g/mol | RDKit | |
| 1090.018 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C2C=CC(N=NC3=CC=C(N)C=C3N)=CC2=C(O)C1N=NC4=CC=C(C=C4)NC5=CC=C(N=NC=6C(O)=C7C=C(N=NC8=CC=C(N)C=C8N)C=CC7=CC6S(=O)(=O)O)C=C5S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C44H35N13O11S3.3Na/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48;;;/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;; | CAS Common Chemistry |
| InChI Key | InChIKey=YLPKQYMRPUJLDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Direct Black 22 | CAS Common Chemistry |
| Heavy Atom Count | 74 | RDKit |
| Hydrogen Bond Acceptors | 21 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 418.55999999999995 Ų | RDKit |
| 418.56 Ų | RDKit | |
| LogP | 9.735900000000003 | RDKit |
| 9.7359 | RDKit | |
| Molar Refractivity | 281.33570000000003 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 1086.1434197800002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 1087.02 g/mol. Edit any field — others recompute live.
