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2,8-Diphenylanthra[2,1-D:6,5-D′]Bisthiazole-6,12-Dione
CAS: 129-09-9 | C28H14N2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129-09-9
Molecular Formula:
C28H14N2O2S2
Molecular Weight:
474.5660000000002 g/mol
Names and Synonyms:
2,8-Diphenylanthra[2,1-D:6,5-D′]Bisthiazole-6,12-Dione
C.I. Vat Yellow 2
Anthra Yellow
Algol Yellow GC
Tyrian Yellow A-GC
Threne Yellow GCN
Vat Flavone GCN
Indanthrene Yellow GCN
Flavone GC base
Algol Yellow 2BLT
Tinon Yellow GCP
Tinon Yellow GC
Sandothrene Yellow NGC
Romantrene Yellow GCN
Ponsol Flavone GCND
Ponsol Flavone GCN
Ponsol Flavone GCD
Ponsol Flavone GC
Pharmanthrene Yellow GCD
Pharmanthrene Yellow GC
Paradone Yellow GCX
Paradone Yellow GC
Palanthrene Yellow GC
Ostanthren Yellow GC
Nyanthrene Yellow GCA
Nihonthrene Yellow GCN
Mikethrene Yellow GCN
Leucosol Yellow GC
Hostavat Yellow GC
Heliane Yellow J
Flavon GC
Fenanthren Yellow GC
2,8-Diphenylanthraquinone-1′(S)-2′,5′(S)-6′-dithiazole
Cibanone Yellow GC
Chemithrene Yellow GC
Carbanthrene Printing Flavine GCL
Carbanthrene Printing Flavine GC
Carbanthrene Flavine GC
Caledon Yellow 5G
Caledon Printing Yellow 5G
Calcoloid Yellow GCD
Calcoloid Printing Yellow GC
Anthra Yellow GCN
Anthra Yellow GC
Anthravat Flavone GC
Amanthrene Supra Flavone GCP
Amanthrene Supra Flavone GCN
Amanthrene Flavone GC
Ahcovat Printing Flavone GC
Ahcovat Flavone GCN
Ahcovat Flavone GC
C.I. 67300
2,8-Diphenylanthra[2,1-d:6,5-d′]bisthiazole-6,12-dione
Anthra[2,1-d:6,5-d′]bisthiazole-6,12-dione, 2,8-diphenyl-
Novatic Yellow RT
Navinon Golden Yellow VH
Vat Yellow GCN
Reduced Yellow GCN
Novatic Yellow 5G
Identifiers:
SMILES:
O=C1c2ccc3nc(-c4ccccc4)sc3c2C(=O)c2ccc3nc(-c4ccccc4)sc3c21
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 474.5660000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 474.04966968800005 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 34 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 6 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.92 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 7.015400000000004 | RDKit |
| molecular_mass | 474.57 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C2=CC=C3N=C(SC3=C2C(=O)C4=CC=C5N=C(SC5=C14)C=6C=CC=CC6)C=7C=CC=CC7 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=GFFQNEGBFFGLQG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,8-Diphenylanthra[2,1-d:6,5-d′]bisthiazole-6,12-dione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 136.9769999999999 | RDKit |
