![12,14,20,22-tetra-tert-butyl-17,17-dichloro-16,18-dioxa-8,26-diaza-17-zirconapentacyclo[25.4.0.0(2,7).0(10,15).0(19,24)]hentriaconta-1(27),2,4,6,8,10,12,14,19(24),20,22,25,28,30-tetradecaene](/api/spectrum/FNRXwzvQ228/structure.png?h=300&w=458 "12,14,20,22-tetra-tert-butyl-17,17-dichloro-16,18-dioxa-8,26-diaza-17-zirconapentacyclo[25.4.0.0(2,7).0(10,15).0(19,24)]hentriaconta-1(27),2,4,6,8,10,12,14,19(24),20,22,25,28,30-tetradecaene")
| SpectraBase Compound ID | A6eypcELnET |
|---|---|
| InChI | InChI=1S/C42H52N2O2.2ClH.Zr/c1-39(2,3)29-21-27(37(45)33(23-29)41(7,8)9)25-43-35-19-15-13-17-31(35)32-18-14-16-20-36(32)44-26-28-22-30(40(4,5)6)24-34(38(28)46)42(10,11)12;;;/h13-26,45-46H,1-12H3;2*1H;/q;;;+4/p-4 |
| InChIKey | MJQHJXAGKQYLSM-UHFFFAOYSA-J |
| Mol Weight | 777.0 g/mol |
| Molecular Formula | C42H50Cl2N2O2Zr |
| Exact Mass | 774.229633 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | FNRXwzvQ228 |
|---|---|
| Name | 12,14,20,22-tetra-tert-butyl-17,17-dichloro-16,18-dioxa-8,26-diaza-17-zirconapentacyclo[25.4.0.0(2,7).0(10,15).0(19,24)]hentriaconta-1(27),2,4,6,8,10,12,14,19(24),20,22,25,28,30-tetradecaene |
| Appearance | Yellow crystals |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C42H50Cl2N2O2Zr |
| InChI | InChI=1S/C42H52N2O2.2ClH.Zr/c1-39(2,3)29-21-27(37(45)33(23-29)41(7,8)9)25-43-35-19-15-13-17-31(35)32-18-14-16-20-36(32)44-26-28-22-30(40(4,5)6)24-34(38(28)46)42(10,11)12;;;/h13-26,45-46H,1-12H3;2*1H;/q;;;+4/p-4 |
| InChIKey | MJQHJXAGKQYLSM-UHFFFAOYSA-J |
| Ionization Type | EI |
| Literature Reference DOI | 10.1002/ejic.202200528 |
| Molecular Weight | 777.004 g/mol |
| SMILES | c1cc2-c3ccccc3N=Cc3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O[Zr](Cl)(Cl)Oc3c(C=Nc2cc1)cc(cc3C(C)(C)C)C(C)(C)C |
| SPLASH | splash10-0adi-0109002500-2ba526310530f8963f58 |
| Source of Spectrum | U2-2022-7-3 |
| Wiley ID | 1880690 |