| SpectraBase Spectrum ID |
7D5RZ8gT3qh |
| Name |
2,4-Dimethyl-8-(2-phenylethynyl)-2,4-diazatricyclo[7.3.1.0(5,13)]trideca-1(13),5,7,9,11-pentaen-3-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
312.126263142 u |
| Formula |
C21H16N2O |
| InChI |
InChI=1S/C21H16N2O/c1-22-18-10-6-9-17-16(12-11-15-7-4-3-5-8-15)13-14-19(20(17)18)23(2)21(22)24/h3-10,13-14H,1-2H3 |
| InChIKey |
DJRXWXZTKYYMRV-UHFFFAOYSA-N |
| SMILES |
C1=CC=C2C3=C1C(=CC=C3N(C)C(N2C)=O)C#CC=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.926347 |
![2,4-Dimethyl-8-(2-phenylethynyl)-2,4-diazatricyclo[7.3.1.0(5,13)]trideca-1(13),5,7,9,11-pentaen-3-one](/api/spectrum/7D5RZ8gT3qh/structure.png?h=300&w=458 "2,4-Dimethyl-8-(2-phenylethynyl)-2,4-diazatricyclo[7.3.1.0(5,13)]trideca-1(13),5,7,9,11-pentaen-3-one")
