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C.I. Vat Yellow 2

CAT: 1410-M33661-01Size: 1 EachDry Ice: NoHazardous: No
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Description
C.I. Vat Yellow 2 (Calcoloid Yellow GCD) is a yellow dye agent that can also be used to detect adsorption behavior on natural sediments.
CAS Number
129-09-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
474.55
Molecular Formula
C28H14N2O2S2
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

C.I. Vat Yellow 2
CAS Number129-09-9
PubChem CID31425
IUPAC Name6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16,19-octaene-2,12-dione
Molecular FormulaC28H14N2O2S2
Molecular Weight474.6
XLogP7.1
Topological Polar Surface Area116
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity744
SMILES
C1=CC=C(C=C1)C2=NC3=C(S2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5SC(=N6)C7=CC=CC=C7
InChI
InChI=1S/C28H14N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-14H
InChIKey
GFFQNEGBFFGLQG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of C.I. Vat Yellow 2
CAS: 129-09-9
CID: 31425
Formula: C28H14N2O2S2
MW: 474.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.6
XLogP37.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass474.04967004
Monoisotopic Mass474.04967004
Topological Polar Surface Area116 Ų
Heavy Atom Count34
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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