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Molecule
Solvent Yellow 98
CAS: 12671-74-8 · C36H45NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12671-74-8
- Molecular Formula
- C36H45NO2S
- Molecular Mass
- 555.83 g/mol
Identifiers
CAS Registry Number
12671-74-8
SMILES
CCCCCCCCCCCCCCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34
InChI Key
YDQLECBCTASDOZ-UHFFFAOYSA-N
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
Names and Synonyms
- Solvent Yellow 98 Common Name
- 1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 2-octadecyl- Synonym
- Benzo[kl]thioxanthene-3,4-dicarboximide, N-octadecyl- Synonym
- 2-Octadecyl-1H-thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione Synonym
- C.I. Solvent Yellow 98 Synonym
- Fluorescent Yellow 3G Synonym
- Benzothioxanthene-3,4-dicarboxylic acid-N-stearylimide Synonym
- C.I. 56238 Synonym
- Solvent Yellow 98 Synonym
- Hostasol Yellow 3G Synonym
- Hostasol Yellow Synonym
- Day-Glo Pocono Yellow Synonym
- Plast Yellow DY 436 Synonym
- Dymic MBR-D 70 Synonym
- Yellow 8010 Synonym
- D 098 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 555.83 g/mol | CAS Common Chemistry |
| 555.8280000000001 g/mol | RDKit | |
| 555.828 g/mol | RDKit | |
| 556.706 g/mol | chempirical lib | |
| 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 |
| 3 | 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 |
| 10.5821 | RDKit | |
| Molar Refractivity | 175.60499999999945 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| 0.51 | chempirical lib | |
| Exact Mass | 555.31710068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 555.83 g/mol. Edit any field — others recompute live.
