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Direct Blue GLL
CAS: 4399-55-7 | C40H27N7Na4O13S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4399-55-7
Molecular Formula:
C40H27N7Na4O13S4
Molecular Weight:
1033.9200000000003 g/mol
Names and Synonyms:
Direct Blue GLL
Synonym
Sirius Blue S-RR
Synonym
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
Identifiers:
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:
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);;;;
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 1033.92 g/mol | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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);;;; None | Legacy Database |
| cas-inchi-key | InChIKey=UMARPGGIFGZVCN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Direct Blue 71 None | Legacy Database |
| LogP | 8.297000000000008 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 1033.9200000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 1033.0140450440003 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 68 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 16 count | RDKit |
| Hydrogen Bond Donors | 6 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 10 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 8 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 337.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 256.6715999999998 | RDKit |