![5-[4-(1-Acetamidomethyladamantyl-3)phenyl]-10,15,20-triphenyl-21H,23H-porphine](/api/spectrum/FTN9niLJaiq/structure.png?h=300&w=458 "5-[4-(1-Acetamidomethyladamantyl-3)phenyl]-10,15,20-triphenyl-21H,23H-porphine")
| SpectraBase Compound ID | LUwsLhXufvI |
|---|---|
| InChI | InChI=1S/C57H49N5O/c1-36(63)58-35-56-30-37-29-38(31-56)33-57(32-37,34-56)43-19-17-42(18-20-43)55-50-27-25-48(61-50)53(40-13-7-3-8-14-40)46-23-21-44(59-46)52(39-11-5-2-6-12-39)45-22-24-47(60-45)54(41-15-9-4-10-16-41)49-26-28-51(55)62-49/h2-28,37-38,59,62H,29-35H2,1H3,(H,58,63)/b52-44-,52-45-,53-46-,53-48-,54-47-,54-49-,55-50-,55-51-/t37-,38+,56+,57- |
| InChIKey | QHCHYPXRKICCTJ-KDGJINSBSA-N |
| Mol Weight | 820.1 g/mol |
| Molecular Formula | C57H49N5O |
| Exact Mass | 819.393711 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FTN9niLJaiq |
|---|---|
| Name | 5-[4-(1-Acetamidomethyladamantyl-3)phenyl]-10,15,20-triphenyl-21H,23H-porphine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 819.393711217 u |
| Formula | C57H49N5O |
| InChI | InChI=1S/C57H49N5O/c1-36(63)58-35-56-30-37-29-38(31-56)33-57(32-37,34-56)43-19-17-42(18-20-43)55-50-27-25-48(61-50)53(40-13-7-3-8-14-40)46-23-21-44(59-46)52(39-11-5-2-6-12-39)45-22-24-47(60-45)54(41-15-9-4-10-16-41)49-26-28-51(55)62-49/h2-28,37-38,59,62H,29-35H2,1H3,(H,58,63)/b52-44-,52-45-,53-46-,53-48-,54-47-,54-49-,55-50-,55-51-/t37-,38+,56+,57- |
| InChIKey | QHCHYPXRKICCTJ-KDGJINSBSA-N |
| Molecular Weight | 820.053 g/mol |
| SMILES | C=12NC(=C(C3=NC(=C(C4=CC=C(C(=C5N=C(C1C1=CC=CC=C1)C=C5)C1=CC=C(C=C1)[C@]15C[C@]6(C[C@](C1)(C[C@@](C5)(C6)[H])CNC(=O)C)[H])N4)C1=CC=CC=C1)C=C3)C1=CC=CC=C1)C=C2 |