![5-[4-(Carboxyadamanthyl-3)-phenyl]-10,15,20-triphenyl-21H,23H-porphine](/api/spectrum/HMmJrYfbBWG/structure.png?h=300&w=458 "5-[4-(Carboxyadamanthyl-3)-phenyl]-10,15,20-triphenyl-21H,23H-porphine")
| SpectraBase Compound ID | 42R6Zmj0Y7w |
|---|---|
| InChI | InChI=1S/C55H44N4O2/c60-53(61)55-31-34-28-35(32-55)30-54(29-34,33-55)40-18-16-39(17-19-40)52-47-26-24-45(58-47)50(37-12-6-2-7-13-37)43-22-20-41(56-43)49(36-10-4-1-5-11-36)42-21-23-44(57-42)51(38-14-8-3-9-15-38)46-25-27-48(52)59-46/h1-27,34-35,56,59H,28-33H2,(H,60,61)/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-/t34-,35+,54+,55- |
| InChIKey | FUUHUPUBPNNRJW-RTTZLUCYSA-N |
| Mol Weight | 793.0 g/mol |
| Molecular Formula | C55H44N4O2 |
| Exact Mass | 792.346427 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HMmJrYfbBWG |
|---|---|
| Name | 5-[4-(Carboxyadamanthyl-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 | 792.346426671 u |
| Formula | C55H44N4O2 |
| InChI | InChI=1S/C55H44N4O2/c60-53(61)55-31-34-28-35(32-55)30-54(29-34,33-55)40-18-16-39(17-19-40)52-47-26-24-45(58-47)50(37-12-6-2-7-13-37)43-22-20-41(56-43)49(36-10-4-1-5-11-36)42-21-23-44(57-42)51(38-14-8-3-9-15-38)46-25-27-48(52)59-46/h1-27,34-35,56,59H,28-33H2,(H,60,61)/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-/t34-,35+,54+,55- |
| InChIKey | FUUHUPUBPNNRJW-RTTZLUCYSA-N |
| Molecular Weight | 792.983 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])C(=O)O)[H])N4)C1=CC=CC=C1)C=C3)C1=CC=CC=C1)C=C2 |