T7K
Summary
| Name: | neutral Yb(III)-caged complex |
| Synonyms: | 8-[(4-hydroxyphenyl)methyl]-2,17,18-trioxa-5,8,11,14-tetraza-1(gamma)-ytterbatricyclo[9.6.3.25,14]docosane-3,16,19-trione Yb(III) clathrochelate |
| Formula: | C21 H29 N4 O7 Yb |
| Formal charge: | 4 |
| Formula weight: | 622.518 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H32N4O7.Yb/c26-18-3-1-17(2-4-18)13-22-5-7-23(14-19(27)28)9-11-25(16-21(31)32)12-10-24(8-6-22)15-20(29)30;/h1-4,26H,5-16H2,(H,27,28)(H,29,30)(H,31,32);/q;+7/p-3 |
| InChIKey | InChI | 1.03 | CKUMJXQWUQKKED-UHFFFAOYSA-K |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(CN2CCN3CCN4CCN(CC2)CC(=O)O[Yb](OC(=O)C4)OC(=O)C3)cc1 |
| SMILES | CACTVS | 3.385 | Oc1ccc(CN2CCN3CCN4CCN(CC2)CC(=O)O[Yb](OC(=O)C4)OC(=O)C3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C[N+]23CC[N+]45[Yb]2678([N+](CC4)(CC[N+]6(CC3)CC(=O)O7)CC(=O)O8)OC(=O)C5)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C[N+]23CC[N+]45[Yb]2678([N+](CC4)(CC[N+]6(CC3)CC(=O)O7)CC(=O)O8)OC(=O)C5)O |
