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Pigment yellow 81

CAT: 0931-T87209-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87209-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22094-93-5
Target
Others
Related Pathways
Others
Bioactivity
Pigment Yellow 81, a disazomethine dye with solid-state fluorescence, is a biologically active chemical.
Smiles
ClC1=C(C=C(Cl)C(N=NC(C(NC2=C(C)C=C(C)C=C2)=O)C(C)=O)=C1)C3=C(Cl)C=C(N=NC(C(NC4=C(C)C=C(C)C=C4)=O)C(C)=O)C(Cl)=C3
Molecular Formula
C36H32Cl4N6O4
Molecular Weight
754.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pigment Yellow 81
CAS Number22094-93-5
PubChem CID89597
IUPAC Name2-[[2,5-dichloro-4-[2,5-dichloro-4-[[1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
Molecular FormulaC36H32Cl4N6O4
Molecular Weight754.5
XLogP10.8
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count50
Formal Charge0
Complexity1180
SMILES
CC1=CC(=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C(=C2)Cl)C3=CC(=C(C=C3Cl)N=NC(C(=O)C)C(=O)NC4=C(C=C(C=C4)C)C)Cl)Cl)C
InChI
InChI=1S/C36H32Cl4N6O4/c1-17-7-9-29(19(3)11-17)41-35(49)33(21(5)47)45-43-31-15-25(37)23(13-27(31)39)24-14-28(40)32(16-26(24)38)44-46-34(22(6)48)36(50)42-30-10-8-18(2)12-20(30)4/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)
InChIKey
GPWXTTPSHZOIKO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pigment Yellow 81
CAS: 22094-93-5
CID: 89597
Formula: C36H32Cl4N6O4
MW: 754.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight754.5
XLogP310.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass754.120964
Monoisotopic Mass752.123914
Topological Polar Surface Area142 Ų
Heavy Atom Count50
Formal Charge0
Complexity1180
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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