| SpectraBase Spectrum ID |
6sDYeZjoPdG |
| Name |
Polypyrazoline |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
702.266462271 u |
| Formula |
C44H38N4O3S |
| InChI |
InChI=1S/C44H38N4O3S/c1-31-13-25-39(26-14-31)52(49,50)40-27-19-36(20-28-40)48-44(35-11-7-4-8-12-35)30-42(46-48)33-17-23-38(24-18-33)51-37-21-15-32(16-22-37)41-29-43(47(2)45-41)34-9-5-3-6-10-34/h3-28,43-44H,29-30H2,1-2H3 |
| InChIKey |
PQLXQONCYYDXIG-UHFFFAOYSA-N |
| Molecular Weight |
702.873 g/mol |
| Nominal Mass |
702 u |
| SMILES |
S(=O)(=O)(C1=CC=C(C=C1)C)C1=CC=C(N2C(CC(C3=CC=C(C=C3)OC3=CC=C(C=C3)C3=NN(C(C3)C3=CC=CC=C3)C)=N2)C2=CC=CC=C2)C=C1 |
