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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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP 8.297000000000008 RDKit
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

Molar

Property Value Source
Molar Refractivity 256.6715999999998 RDKit

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