| SpectraBase Spectrum ID |
EUCfqX1R7vI |
| Name |
1,3,5-Trichloro-2,4,6-tris(4-nitrophenylethynyl)benzene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
614.979168212 u |
| Formula |
C30H12Cl3N3O6 |
| InChI |
InChI=1S/C30H12Cl3N3O6/c31-28-25(16-7-19-1-10-22(11-2-19)34(37)38)29(32)27(18-9-21-5-14-24(15-6-21)36(41)42)30(33)26(28)17-8-20-3-12-23(13-4-20)35(39)40/h1-6,10-15H |
| InChIKey |
HHGIDGAKPQSENC-UHFFFAOYSA-N |
| Molecular Weight |
616.800 g/mol |
| SMILES |
C=1(C(=C(C(=C(C1C#CC=1C=CC(=CC1)N(=O)=O)Cl)C#CC=1C=CC(=CC1)N(=O)=O)Cl)C#CC=1C=CC(=CC1)N(=O)=O)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.940819 |
