![1,4-bis(3-Iodobicyclo[1.1.1][pent-1-yl)cubane](/api/spectrum/EFO8nHkEzuB/structure.png?h=300&w=458 "1,4-bis(3-Iodobicyclo[1.1.1][pent-1-yl)cubane")
| SpectraBase Compound ID | HWaV2vTROAE |
|---|---|
| InChI | InChI=1S/C18H18I2/c19-15-1-13(2-15,3-15)17-7-10-8(17)12-9(17)11(7)18(10,12)14-4-16(20,5-14)6-14/h7-12H,1-6H2/t7-,8+,9-,10-,11+,12-,13?,14?,15-,16-,17-,18- |
| InChIKey | CVLBESAOOQJJGM-WAXHFAKQSA-N |
| Mol Weight | 488.15 g/mol |
| Molecular Formula | C18H18I2 |
| Exact Mass | 487.949791 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EFO8nHkEzuB |
|---|---|
| Name | 1,4-bis(3-Iodobicyclo[1.1.1][pent-1-yl)cubane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 487.949790580 u |
| Formula | C18H18I2 |
| InChI | InChI=1S/C18H18I2/c19-15-1-13(2-15,3-15)17-7-10-8(17)12-9(17)11(7)18(10,12)14-4-16(20,5-14)6-14/h7-12H,1-6H2/t7-,8+,9-,10-,11+,12-,13?,14?,15-,16-,17-,18- |
| InChIKey | CVLBESAOOQJJGM-WAXHFAKQSA-N |
| Molecular Weight | 488.151 g/mol |
| SMILES | C12([C@]3([C@]4([C@@]1([C@@]1(C4(C45CC(C4)(I)C5)[C@]3([C@]21[H])[H])[H])[H])[H])[H])C12CC(C2)(I)C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.806213 |