![10-{2-[3,4''-Bis(hexoxy)-2,2':5',2''-terthiophen-3'yl]vinyl}-5,15-diphenylporphyrin](/api/spectrum/KN5sWXUIvXk/structure.png?h=300&w=458 "10-{2-[3,4''-Bis(hexoxy)-2,2':5',2''-terthiophen-3'yl]vinyl}-5,15-diphenylporphyrin")
| SpectraBase Compound ID | 2tbuTPDY99T |
|---|---|
| InChI | InChI=1S/C58H54N4O2S3/c1-3-5-7-15-32-63-44-37-53(66-38-44)54-35-41(57(67-54)58-52(31-34-65-58)64-33-16-8-6-4-2)21-24-45-46-27-29-50(61-46)55(39-17-11-9-12-18-39)48-25-22-42(59-48)36-43-23-26-49(60-43)56(40-19-13-10-14-20-40)51-30-28-47(45)62-51/h9-14,17-31,34-38,59,62H,3-8,15-16,32-33H2,1-2H3/b24-21+,42-36-,43-36-,46-45-,47-45-,55-48-,55-50-,56-49-,56-51- |
| InChIKey | AJBUNWCMRMIWOZ-CKMUARGYSA-N |
| Mol Weight | 935.3 g/mol |
| Molecular Formula | C58H54N4O2S3 |
| Exact Mass | 934.340891 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KN5sWXUIvXk |
|---|---|
| Name | 10-{2-[3,4''-bis(Hexoxy)-2,2':5',2''-terthiophen-3'yl]vinyl}-5,15-diphenylporphyrin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 934.340890515 u |
| Formula | C58H54N4O2S3 |
| InChI | InChI=1S/C58H54N4O2S3/c1-3-5-7-15-32-63-44-37-53(66-38-44)54-35-41(57(67-54)58-52(31-34-65-58)64-33-16-8-6-4-2)21-24-45-46-27-29-50(61-46)55(39-17-11-9-12-18-39)48-25-22-42(59-48)36-43-23-26-49(60-43)56(40-19-13-10-14-20-40)51-30-28-47(45)62-51/h9-14,17-31,34-38,59,62H,3-8,15-16,32-33H2,1-2H3/b24-21+,42-36-,43-36-,46-45-,47-45-,55-48-,55-50-,56-49-,56-51- |
| InChIKey | AJBUNWCMRMIWOZ-CKMUARGYSA-N |
| Molecular Weight | 935.276 g/mol |
| SMILES | C=1(SC(C2=CC(OCCCCCC)=CS2)=CC1\C=C\C1=C2NC(=C(C3=NC(C=C3)=CC=3NC(C(=C4N=C1C=C4)C1=CC=CC=C1)=CC3)C1=CC=CC=C1)C=C2)C1=C(C=CS1)OCCCCCC |