![[Bis{titanium(O-4-tert-butylphenyl)(O-methyl)calix[4]p-tert-butylbenzene}]](/api/spectrum/2eEPtCkN8n1/structure.png?h=300&w=458 "[Bis{titanium(O-4-tert-butylphenyl)(O-methyl)calix[4]p-tert-butylbenzene}]")
| SpectraBase Compound ID | LTBr99fOIZ7 |
|---|---|
| InChI | InChI=1S/C45H58O4.C10H14O.Ti/c1-42(2,3)34-20-27-14-26-15-33(41(49-13)37(16-26)45(10,11)12)19-32-25-36(44(7,8)9)24-31(40(32)48)18-30-23-35(43(4,5)6)22-29(39(30)47)17-28(21-34)38(27)46;1-10(2,3)8-4-6-9(11)7-5-8;/h15-16,20-25,46-48H,14,17-19H2,1-13H3;4-7,11H,1-3H3;/q;;+4/p-4 |
| InChIKey | ANXOEEOYZQXLCW-UHFFFAOYSA-J |
| Mol Weight | 857.0 g/mol |
| Molecular Formula | C55H68O5Ti |
| Exact Mass | 856.454616 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2eEPtCkN8n1 |
|---|---|
| Name | [Bis{titanium(O-4-tert-butylphenyl)(O-methyl)calix[4]p-tert-butylbenzene}] |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C55H68O5Ti |
| InChI | InChI=1S/C45H58O4.C10H14O.Ti/c1-42(2,3)34-20-27-14-26-15-33(41(49-13)37(16-26)45(10,11)12)19-32-25-36(44(7,8)9)24-31(40(32)48)18-30-23-35(43(4,5)6)22-29(39(30)47)17-28(21-34)38(27)46;1-10(2,3)8-4-6-9(11)7-5-8;/h15-16,20-25,46-48H,14,17-19H2,1-13H3;4-7,11H,1-3H3;/q;;+4/p-4 |
| InChIKey | ANXOEEOYZQXLCW-UHFFFAOYSA-J |
| Molecular Weight | 857.011 g/mol |
| SMILES | c12[O]([Ti]34(Oc5c6Cc(cc2C(C)(C)C)cc1Cc1c(c(Cc2c(c(Cc5cc(c6)C(C)(C)C)cc(c2)C(C)(C)C)O4)cc(c1)C(C)(C)C)O3)Oc1ccc(C(C)(C)C)cc1)C |
| SPLASH | splash10-0a4l-0000200090-198b8291d34148eeeb89 |
| Source of Spectrum | QF-9-3652-24 |
| Wiley ID | 1558681 |