![8,20-Dithiapentacyclo[20.2.2.23,6.210,13.215,18]dotriaconta-3,5,10,12,15,17,22,24,25,27,29,31-dodecaene](/api/spectrum/1ID3BcNgHDW/structure.png?h=300&w=458 "8,20-Dithiapentacyclo[20.2.2.23,6.210,13.215,18]dotriaconta-3,5,10,12,15,17,22,24,25,27,29,31-dodecaene")
| SpectraBase Compound ID | F4IEqLy9gKB |
|---|---|
| InChI | InChI=1S/C30H28S2/c1-9-27-10-2-23(1)17-24-3-11-28(12-4-24)21-32-22-30-15-7-26(8-16-30)18-25-5-13-29(14-6-25)20-31-19-27/h1-16H,17-22H2 |
| InChIKey | JWWCGDWIIJFQKT-UHFFFAOYSA-N |
| Mol Weight | 452.67 g/mol |
| Molecular Formula | C30H28S2 |
| Exact Mass | 452.163243 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1ID3BcNgHDW |
|---|---|
| Name | 8,20-Dithiapentacyclo[20.2.2.23,6.210,13.215,18]dotriaconta-3,5,10,12,15,17,22,24,25,27,29,31-dodecaene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 452.163243250 u |
| Formula | C30H28S2 |
| InChI | InChI=1S/C30H28S2/c1-9-27-10-2-23(1)17-24-3-11-28(12-4-24)21-32-22-30-15-7-26(8-16-30)18-25-5-13-29(14-6-25)20-31-19-27/h1-16H,17-22H2 |
| InChIKey | JWWCGDWIIJFQKT-UHFFFAOYSA-N |
| Molecular Weight | 452.674 g/mol |
| SMILES | C1SCC2=CC=C(CC=3C=CC(CSCC4=CC=C(CC5=CC=C1C=C5)C=C4)=CC3)C=C2 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.906681 |