| SpectraBase Spectrum ID |
CelD6PsuyVa |
| Name |
2-Cyano-3-(4'-cyanobuta-1',3'-diynyl)-5,6 : 7,8-dibenzobicyclo[2.2.2]oct-2-ene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
302.084398330 u |
| Formula |
C22H10N2 |
| InChI |
InChI=1S/C22H10N2/c23-13-7-1-2-8-19-20(14-24)22-17-11-5-3-9-15(17)21(19)16-10-4-6-12-18(16)22/h3-6,9-12,21-22H/t21-,22+ |
| InChIKey |
OWODHBHWVXFTTL-SZPZYZBQSA-N |
| SMILES |
C1(=C([C@]2(C=3C=CC=CC3[C@@]1(C=1C=CC=CC21)[H])[H])C#N)C#CC#CC#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.939089 |
![2-Cyano-3-(4'-cyanobuta-1',3'-diynyl)-5,6 : 7,8-dibenzobicyclo[2.2.2]oct-2-ene](/api/spectrum/CelD6PsuyVa/structure.png?h=300&w=458 "2-Cyano-3-(4'-cyanobuta-1',3'-diynyl)-5,6 : 7,8-dibenzobicyclo[2.2.2]oct-2-ene")
