![4,5,6,8,16-Pentamethyl[2.2]metacyclophane](/api/spectrum/17C5A4FhmsD/structure.png?h=300&w=458 "4,5,6,8,16-Pentamethyl[2.2]metacyclophane")
| SpectraBase Compound ID | 3dIKg4d5Gpz |
|---|---|
| InChI | InChI=1S/C21H26/c1-13-14(2)20-11-9-18-7-6-8-19(16(18)4)10-12-21(15(13)3)17(20)5/h6-8H,9-12H2,1-5H3 |
| InChIKey | ALPIKOIPIQSYAX-UHFFFAOYSA-N |
| Mol Weight | 278.44 g/mol |
| Molecular Formula | C21H26 |
| Exact Mass | 278.203451 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 17C5A4FhmsD |
|---|---|
| Name | 4,5,6,8,16-Pentamethyl[2.2]metacyclophane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 278.203450837 u |
| Formula | C21H26 |
| InChI | InChI=1S/C21H26/c1-13-14(2)20-11-9-18-7-6-8-19(16(18)4)10-12-21(15(13)3)17(20)5/h6-8H,9-12H2,1-5H3 |
| InChIKey | ALPIKOIPIQSYAX-UHFFFAOYSA-N |
| Molecular Weight | 278.439 g/mol |
| SMILES | C=12C(=C(CCC3=C(C(CC2)=CC=C3)C)C(=C(C1C)C)C)C |