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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
Sirius Blue S-RR
Direct Blue 71
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)
C.I. Direct Blue 71
Saturn Blue LBRR
C.I. Direct Blue 71, tetrasodium salt
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
C.I. 34140
Amanil Fast Blue FFB
Belamine Fast Blue FFC
Benzanil Supra Blue BRR
Calcodur Blue SL
Chlorantine Fast Blue FFC
Chlorantine Fast Blue GLL
Chlorantine Fast Blue GLN
Dialuminous Blue BRR
Diaphtamine Blue FFL
Diazol Light Blue R
Dicorel Blue L 2R
Diphenyl Fast Blue GL
Diphenyl Fast Blue GLN
Direct Fast Blue L 2R
Direct Fast Blue FF
Direct Light Blue BRR
Direct Light Blue MFL
Direct Light Blue RS
Durazol Blue 2R
Eliamina Blue FFL
Enianil Light Blue FFL
N.S. Fast Blue FR
Fastusol Blue LBRRA
Fenaluz Blue FR
Fixanol Blue 2R
Helion Blue BRRL
Hispaluz Blue FF
Paranol Fast Blue FFL
Pontamine Fast Blue SFL
Pyrazol Fast Blue BS
Pyrazoline Blue GF
Sirius Supra Blue BRR
Solamine Fast Blue BRR
Solantine Blue FF
Solar Blue G
Solius Light Blue BRR
Sumilight Supra Blue BRR
Suprazo Blue BRR
Suprexcel Blue 2GL
Tertrodirect Fast Blue R
Tetramine Fast Blue B 2R Extra
Triantine Fast Blue BLRN
Triantine Light Blue FRL
Direct Fast Blue
Lightfast Blue
Direct Lightfast Blue
Sirius Light Blue BRR
Direct Fast Blue GLL
Direct Lightfast Navy Blue
Orbantin Blue BRR
Direct Blue 71
Solophenyl Blue GL
Direct Blue B 2RL
Direct Dark Blue L 3RB
Direct Lightfast Blue B 2RL
Optisal Blue RL
B2Rl
Reactive Blue GL
EMPA 133
Direct Deep Blue L 3RB
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 |
