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Molecule
Direct Blue 71
CAS: 4399-55-7 · C40H27N7Na4O13S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4399-55-7
- Molecular Formula
- C40H27N7Na4O13S4
- Molecular Mass
- 1033.92 g/mol
Identifiers
CAS Registry Number
4399-55-7
SMILES
Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(N=Nc5cc(S(=O)(=O)O)c6cccc(S(=O)(=O)O)c6c5)c5ccccc45)c4ccc(S(=O)(=O)O)cc34)c(S(=O)(=O)O)cc2c1.[Na].[Na].[Na].[Na]
InChI Key
UMARPGGIFGZVCN-UHFFFAOYSA-N
InChI
InChI=1S/C40H27N7O13S4.4Na/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-35-15-14-34(28-11-9-24(20-30(28)35)61(49,50)51)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54;;;;/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;
Names and Synonyms
- Direct Blue 71 Synonym
- 1,5-Naphthalenedisulfonic acid, 3-[2-[4-[2-[4-[2-(6-amino-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl]-6-sulfo-1-naphthalenyl]diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:4) Synonym
- C.I. Direct Blue 71 Synonym
- Saturn Blue LBRR Synonym
- C.I. Direct Blue 71, tetrasodium salt Synonym
- 1,5-Naphthalenedisulfonic acid, 3-[[4-[[4-[(6-amino-1-hydroxy-3-sulfo-2-naphthalenyl)azo]-6-sulfo-1-naphthalenyl]azo]-1-naphthalenyl]azo]-, tetrasodium salt Synonym
- C.I. 34140 Synonym
- Amanil Fast Blue FFB Synonym
- Belamine Fast Blue FFC Synonym
- Benzanil Supra Blue BRR Synonym
- Calcodur Blue SL Synonym
- Chlorantine Fast Blue FFC Synonym
- Chlorantine Fast Blue GLL Synonym
- Chlorantine Fast Blue GLN Synonym
- Dialuminous Blue BRR Synonym
- Diaphtamine Blue FFL Synonym
- Diazol Light Blue R Synonym
- Dicorel Blue L 2R Synonym
- Diphenyl Fast Blue GL Synonym
- Diphenyl Fast Blue GLN Synonym
- Direct Fast Blue L 2R Synonym
- Direct Fast Blue FF Synonym
- Direct Light Blue BRR Synonym
- Direct Light Blue MFL Synonym
- Direct Light Blue RS Synonym
- Durazol Blue 2R Synonym
- Eliamina Blue FFL Synonym
- Enianil Light Blue FFL Synonym
- N.S. Fast Blue FR Synonym
- Fastusol Blue LBRRA Synonym
- Fenaluz Blue FR Synonym
- Fixanol Blue 2R Synonym
- Helion Blue BRRL Synonym
- Hispaluz Blue FF Synonym
- Paranol Fast Blue FFL Synonym
- Pontamine Fast Blue SFL Synonym
- Pyrazol Fast Blue BS Synonym
- Pyrazoline Blue GF Synonym
- Sirius Supra Blue BRR Synonym
- Solamine Fast Blue BRR Synonym
- Solantine Blue FF Synonym
- Solar Blue G Synonym
- Solius Light Blue BRR Synonym
- Sumilight Supra Blue BRR Synonym
- Suprazo Blue BRR Synonym
- Suprexcel Blue 2GL Synonym
- Tertrodirect Fast Blue R Synonym
- Tetramine Fast Blue B 2R Extra Synonym
- Triantine Fast Blue BLRN Synonym
- Triantine Light Blue FRL Synonym
- Direct Fast Blue Synonym
- Lightfast Blue Synonym
- Direct Lightfast Blue Synonym
- Sirius Light Blue BRR Synonym
- Direct Fast Blue GLL Synonym
- Direct Lightfast Navy Blue Synonym
- Orbantin Blue BRR Synonym
- Direct Blue 71 Synonym
- Solophenyl Blue GL Synonym
- Direct Blue B 2RL Synonym
- Direct Dark Blue L 3RB Synonym
- Direct Lightfast Blue B 2RL Synonym
- Optisal Blue RL Synonym
- B2Rl Synonym
- Reactive Blue GL Synonym
- EMPA 133 Synonym
- Direct Deep Blue L 3RB Synonym
- Direct Blue GLL Synonym
- Sirius Blue S-RR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1033.92 g/mol | CAS Common Chemistry |
| 1033.9200000000003 g/mol | RDKit | |
| 1037.924 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=2C(N=NC3=CC=C(N=NC=4C=C5C(C=CC=C5S(=O)(=O)O)=C(C4)S(=O)(=O)O)C=6C=CC=CC36)=CC=C(N=NC=7C(O)=C8C=CC(N)=CC8=CC7S(=O)(=O)O)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C40H27N7O13S4.4Na/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-35-15-14-34(28-11-9-24(20-30(28)35)61(49,50)51)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54;;;;/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;; | CAS Common Chemistry |
| InChI Key | InChIKey=UMARPGGIFGZVCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Direct Blue 71 | CAS Common Chemistry |
| Heavy Atom Count | 68 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 337.89 Ų | RDKit |
| LogP | 8.297000000000008 | RDKit |
| 8.297 | RDKit | |
| Molar Refractivity | 256.6715999999998 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 1033.0140450440003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 1033.92 g/mol. Edit any field — others recompute live.
