![Heptacyclo[32.2.2.2(16,19).0(4,9).0(8,13).0(22,27).0(26,31)]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-eicosaene](/api/spectrum/DdAH4aju5Kf/structure.png?h=300&w=458 "Heptacyclo[32.2.2.2(16,19).0(4,9).0(8,13).0(22,27).0(26,31)]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-eicosaene")
| SpectraBase Compound ID | 7ro3ADD0ASz |
|---|---|
| InChI | InChI=1S/C40H28/c1-5-33-25-21-29-13-15-31(16-14-29)23-27-35-7-3-12-40-36(8-4-11-39(35)40)28-24-32-19-17-30(18-20-32)22-26-34-6-2-10-38(33)37(34)9-1/h1-28H/b25-21-,26-22-,27-23-,28-24-,29-21-,30-22-,31-23-,32-24-,33-25-,34-26+,35-27+,36-28- |
| InChIKey | FWRYWUBDYVVMIH-KNSAYSAVSA-N |
| Mol Weight | 508.7 g/mol |
| Molecular Formula | C40H28 |
| Exact Mass | 508.219101 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DdAH4aju5Kf |
|---|---|
| Name | Heptacyclo[32.2.2.2(16,19).0(4,9).0(8,13).0(22,27).0(26,31)]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-eicosaene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 508.219100902 u |
| Formula | C40H28 |
| InChI | InChI=1S/C40H28/c1-5-33-25-21-29-13-15-31(16-14-29)23-27-35-7-3-12-40-36(8-4-11-39(35)40)28-24-32-19-17-30(18-20-32)22-26-34-6-2-10-38(33)37(34)9-1/h1-28H/b25-21-,26-22-,27-23-,28-24-,29-21-,30-22-,31-23-,32-24-,33-25-,34-26+,35-27+,36-28- |
| InChIKey | FWRYWUBDYVVMIH-KNSAYSAVSA-N |
| Molecular Weight | 508.664 g/mol |
| SMILES | C1=2C=3C(\C=C/C4=CC=C(\C=C/C5=CC=CC=6C(\C=C/C7=CC=C(\C=C/C2C=CC3)C=C7)=CC=CC56)C=C4)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.922973 |