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Direct Black 168 (tech grade)

CAT: 0572-TRC-D494820-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D494820-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
85631-88-5
Synonyms
4-amino-3-[2-[4-[[4-[2-(2-amino-4-hydroxyphenyl)diazenyl]phenyl]amino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-(2-phenyldiazenyl)-2,7-Naphthalenedisulfonic acid sodium salt; 4-amino-3-[[4-[[4-[(2-amino-4-hydroxyphenyl)azo]phenyl]amino]-3-sulfophenyl]azo]-5-hydroxy-6-(phenylazo)-2,7-Naphthalenedisulfonic acid trisodium salt; C.I. 335475; C.I. Direct Black 168; Coriacide Black SB; Derma Carbon NBS; Direct Black H 8F-SF-VP132; Direct Black HEF Liq.; Direct Black HEF-SF; Duasyn Black HEF-SF Liquid; Duasyn Direct Black HEF; Duasyn Direct Black HEF-SF
Hazard Statement
Harmful to aquatic life with long lasting effects
Smiles
NC1=CC(=O)C=C/C/1=N\Nc2ccc(Nc3ccc(cc3S(=O)(=O)O[Na])\N=N\c4c(N)c5C(=O)\C(=N/Nc6ccccc6)\C(=Cc5cc4S(=O)(=O)O[Na])S(=O)(=O)O[Na])cc2
Molecular Formula
C34 H24 N9 Na3 O11 S3
Molecular Weight
899.772
InChI
InChI=1S/C34H27N9O11S3.3Na/c35-24-17-23(44)11-13-25(24)41-38-21-8-6-19(7-9-21)37-26-12-10-22(16-27(26)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-20-4-2-1-3-5-20;;;/h1-17,37-39H,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/b41-25+,42-40+,43-33-;;;
Additionnal Information
IUPAC name: [(3E)-5-amino-6-[(E)-[4-[4-[(2E)-2-(2-amino-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-3-sodiooxysulfonylphenyl]diazenyl]-4-oxo-3-(phenylhydrazinylidene)-7-sodiooxysulfonylnaphthalen-2-yl]sulfonyloxysodium
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Direct Black 168

See also: C.I. Direct Black 168 (preferred) ... View More ...

CAS Number85631-88-5
PubChem CID102058859
IUPAC Nametrisodium;2-[4-[(2-amino-4-oxidophenyl)diazenyl]anilino]-5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]benzenesulfonate
Molecular FormulaC34H24N9Na3O11S3
Molecular Weight899.8
Topological Polar Surface Area375
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Heavy Atom Count60
Formal Charge0
Complexity1760
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC(=C(C=C4)NC5=CC=C(C=C5)N=NC6=C(C=C(C=C6)[O-])N)S(=O)(=O)[O-])N)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C34H27N9O11S3.3Na/c35-24-17-23(44)11-13-25(24)41-38-21-8-6-19(7-9-21)37-26-12-10-22(16-27(26)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-20-4-2-1-3-5-20;;;/h1-17,37,44-45H,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3
InChIKey
GWAKFAUFNNPZFE-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Direct Black 168
CAS: 85631-88-5
CID: 102058859
Formula: C34H24N9Na3O11S3
MW: 899.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight899.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Exact Mass899.04504898
Monoisotopic Mass899.04504898
Topological Polar Surface Area375 Ų
Heavy Atom Count60
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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