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Solvent Yellow 98
CAS: 12671-74-8 | C36H45NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12671-74-8
Molecular Formula:
C36H45NO2S
Molecular Mass:
555.83 g/mol
Names and Synonyms:
Solvent Yellow 98
1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 2-octadecyl-
Benzo[kl]thioxanthene-3,4-dicarboximide, N-octadecyl-
2-Octadecyl-1H-thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione
C.I. Solvent Yellow 98
Fluorescent Yellow 3G
Benzothioxanthene-3,4-dicarboxylic acid-N-stearylimide
C.I. 56238
Solvent Yellow 98
Hostasol Yellow 3G
Hostasol Yellow
Day-Glo Pocono Yellow
Plast Yellow DY 436
Dymic MBR-D 70
Yellow 8010
D 098
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34
InChI:
InChI=1S/C36H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-35(38)29-23-22-28-27-20-17-18-21-31(27)40-32-25-24-30(36(37)39)33(29)34(28)32/h17-18,20-25H,2-16,19,26H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 555.83 g/mol | CAS Common Chemistry |
| 555.8280000000001 g/mol | RDKit | |
| 555.31710068 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=C3SC=4C=CC=CC4C=5C=CC(C(=O)N1CCCCCCCCCCCCCCCCCC)=C2C35 | CAS Common Chemistry |
| InChI | InChI=1S/C36H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-35(38)29-23-22-28-27-20-17-18-21-31(27)40-32-25-24-30(36(37)39)33(29)34(28)32/h17-18,20-25H,2-16,19,26H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YDQLECBCTASDOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Solvent Yellow 98 | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 39.07 Ų | RDKit |
| LogP | 10.58209999999999 | RDKit |
| Molar Refractivity | 175.60499999999945 | RDKit |
