![1,4,11,14,17,24,29,36-Octaazapentacyclo[12.12.12.2(6,9).2(19,22).2(31,34)]tetratetraconta-4,6,8,10,17,19,21,23,29,31,33,35,39,41,43-pentadecaene](/api/spectrum/J6lr6PzWZ1E/structure.png?h=300&w=458 "1,4,11,14,17,24,29,36-Octaazapentacyclo[12.12.12.2(6,9).2(19,22).2(31,34)]tetratetraconta-4,6,8,10,17,19,21,23,29,31,33,35,39,41,43-pentadecaene")
| SpectraBase Compound ID | EnePmWik9Db |
|---|---|
| InChI | InChI=1S/C36H42N8/c1-2-32-4-3-31(1)25-37-13-19-43-21-15-39-27-33-5-9-35(10-6-33)29-41-17-23-44(20-14-38-26-32)24-18-42-30-36-11-7-34(8-12-36)28-40-16-22-43/h1-12,25-30H,13-24H2/b37-25+,38-26+,39-27+,40-28+,41-29+,42-30+ |
| InChIKey | IIHNCQDLDWCWLV-MOHXMFTGSA-N |
| Mol Weight | 586.8 g/mol |
| Molecular Formula | C36H42N8 |
| Exact Mass | 586.353243 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J6lr6PzWZ1E |
|---|---|
| Name | 1,4,11,14,17,24,29,36-Octaazapentacyclo[12.12.12.2(6,9).2(19,22).2(31,34)]tetratetraconta-4,6,8,10,17,19,21,23,29,31,33,35,39,41,43-pentadecaene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 586.353243384 u |
| Formula | C36H42N8 |
| InChI | InChI=1S/C36H42N8/c1-2-32-4-3-31(1)25-37-13-19-43-21-15-39-27-33-5-9-35(10-6-33)29-41-17-23-44(20-14-38-26-32)24-18-42-30-36-11-7-34(8-12-36)28-40-16-22-43/h1-12,25-30H,13-24H2/b37-25+,38-26+,39-27+,40-28+,41-29+,42-30+ |
| InChIKey | IIHNCQDLDWCWLV-MOHXMFTGSA-N |
| Molecular Weight | 586.788 g/mol |
| SMILES | C=12\C=N\CCN3CC\N=C\C=4C=CC(=CC4)\C=N\CCN(CC\N=C\C(=CC1)C=C2)CC\N=C\C=1C=CC(=CC1)\C=N\CC3 |