| SpectraBase Spectrum ID |
78bdhoUZvD5 |
| Name |
2,5,7-Metheno-1H-cyclobuta[4,5]pyrrolo[1,2-B]cyclopropa[D]pyridazine, decahydro-6-(phenylthio)-2,7A-di-2-pyridinyl-, (1A.alpha.,2.beta.,4A.beta.,5.alpha.,6.alpha.,6A.beta.,7.alpha.,7A.beta.,7B.alpha.,8R*)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
436.172167963 u |
| Formula |
C27H24N4S |
| InChI |
InChI=1S/C27H24N4S/c1-2-8-15(9-3-1)32-25-20-22-23-21(25)24(20)31-27(23,19-11-5-7-13-29-19)17-14-16(17)26(22,30-31)18-10-4-6-12-28-18/h1-13,16-17,20-25,30H,14H2/t16?,17?,20-,21+,22-,23+,24+,25?,26-,27+/m1/s1 |
| InChIKey |
WWOTXQBDZJLZPE-FCTZZAHJSA-N |
| Molecular Weight |
436.577 g/mol |
| SMILES |
[C@@]12(N3N[C@](C4=NC=CC=C4)([C@]4([C@@]1([C@@]1(C(SC=5C=CC=CC5)[C@]4([C@]31[H])[H])[H])[H])[H])C1C2C1)C=1N=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.858989 |
![2,5,7-Metheno-1H-cyclobuta[4,5]pyrrolo[1,2-b]cyclopropa[d]pyridazine, decahydro-6-(phenylthio)-2,7a-di-2-pyridinyl-, (1a.alpha.,2.beta.,4a.beta.,5.alpha.,6.alpha.,6a.beta.,7.alpha.,7a.beta.,7b.alpha.,8R*)-](/api/spectrum/78bdhoUZvD5/structure.png?h=300&w=458 "2,5,7-Metheno-1H-cyclobuta[4,5]pyrrolo[1,2-b]cyclopropa[d]pyridazine, decahydro-6-(phenylthio)-2,7a-di-2-pyridinyl-, (1a.alpha.,2.beta.,4a.beta.,5.alpha.,6.alpha.,6a.beta.,7.alpha.,7a.beta.,7b.alpha.,8R*)-")
