![5-[4-(1-Carboxyadamantyl-3)-3-methoxyphenyl]-10,15,20-tri(4-methoxyphenyl)-21H,23H-porphine](/api/spectrum/BgCZEOjvoY3/structure.png?h=300&w=458 "5-[4-(1-Carboxyadamantyl-3)-3-methoxyphenyl]-10,15,20-tri(4-methoxyphenyl)-21H,23H-porphine")
| SpectraBase Compound ID | AiSgl5KS5d5 |
|---|---|
| InChI | InChI=1S/C59H52N4O6/c1-66-40-12-5-36(6-13-40)53-44-19-21-46(60-44)54(37-7-14-41(67-2)15-8-37)48-23-25-50(62-48)56(51-26-24-49(63-51)55(47-22-20-45(53)61-47)38-9-16-42(68-3)17-10-38)39-11-18-43(52(28-39)69-4)58-29-34-27-35(30-58)32-59(31-34,33-58)57(64)65/h5-26,28,34-35,60,63H,27,29-33H2,1-4H3,(H,64,65)/b53-44-,53-45-,54-46-,54-48-,55-47-,55-49-,56-50-,56-51-/t34-,35+,58+,59- |
| InChIKey | CMWDVHAGCIRENW-WVZUELKMSA-N |
| Mol Weight | 913.1 g/mol |
| Molecular Formula | C59H52N4O6 |
| Exact Mass | 912.388685 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BgCZEOjvoY3 |
|---|---|
| Name | 5-[4-(1-Carboxyadamantyl-3)-3-methoxyphenyl]-10,15,20-tri(4-methoxyphenyl)-21H,23H-porphine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 912.388685404 u |
| Formula | C59H52N4O6 |
| InChI | InChI=1S/C59H52N4O6/c1-66-40-12-5-36(6-13-40)53-44-19-21-46(60-44)54(37-7-14-41(67-2)15-8-37)48-23-25-50(62-48)56(51-26-24-49(63-51)55(47-22-20-45(53)61-47)38-9-16-42(68-3)17-10-38)39-11-18-43(52(28-39)69-4)58-29-34-27-35(30-58)32-59(31-34,33-58)57(64)65/h5-26,28,34-35,60,63H,27,29-33H2,1-4H3,(H,64,65)/b53-44-,53-45-,54-46-,54-48-,55-47-,55-49-,56-50-,56-51-/t34-,35+,58+,59- |
| InChIKey | CMWDVHAGCIRENW-WVZUELKMSA-N |
| Molecular Weight | 913.087 g/mol |
| SMILES | C=12NC(=C(C3=NC(=C(C4=CC=C(C(=C5N=C(C1C1=CC=C(C=C1)OC)C=C5)C1=CC(=C(C=C1)[C@]15C[C@]6(C[C@](C1)(C[C@@](C5)(C6)[H])C(=O)O)[H])OC)N4)C1=CC=C(C=C1)OC)C=C3)C1=CC=C(OC)C=C1)C=C2 |