| SpectraBase Spectrum ID |
LRx9H1MXVU5 |
| Name |
2,2'-di(Benzylthio)-(1R,1'R)-3,3'-biborn-2-ene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
514.272793700 u |
| Formula |
C34H42S2 |
| InChI |
InChI=1S/C34H42S2/c1-31(2)25-17-19-33(31,5)29(35-21-23-13-9-7-10-14-23)27(25)28-26-18-20-34(6,32(26,3)4)30(28)36-22-24-15-11-8-12-16-24/h7-16,25-26H,17-22H2,1-6H3/t25-,26-,33-,34-/m0/s1 |
| InChIKey |
ZDPVDNNJOZJNTK-PNRIMKNJSA-N |
| Molecular Weight |
514.830 g/mol |
| SMILES |
C1(C2=C([C@@]3(C)C([C@]2(CC3)[H])(C)C)SCC2=CC=CC=C2)=C([C@@]2(C)C([C@]1(CC2)[H])(C)C)SCC=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.921573 |
