![5-[4(a)-(2-Methyl-1,4-naphthoquinon-3-yl)cyclohex(e)-yl]-10,15,20-tris(4-methylphenylene)prophyrin](/api/spectrum/JCScmc8VV8h/structure.png?h=300&w=458 "5-[4(a)-(2-Methyl-1,4-naphthoquinon-3-yl)cyclohex(e)-yl]-10,15,20-tris(4-methylphenylene)prophyrin")
| SpectraBase Compound ID | 1IR2CIJcyA9 |
|---|---|
| InChI | InChI=1S/C58H48N4O2/c1-33-9-15-38(16-10-33)53-44-25-27-46(59-44)54(39-17-11-34(2)12-18-39)48-29-31-50(61-48)56(41-23-21-37(22-24-41)52-36(4)57(63)42-7-5-6-8-43(42)58(52)64)51-32-30-49(62-51)55(47-28-26-45(53)60-47)40-19-13-35(3)14-20-40/h5-20,25-32,37,41,59,62H,21-24H2,1-4H3/b53-44-,53-45-,54-46-,54-48-,55-47-,55-49-,56-50-,56-51- |
| InChIKey | UEWORSUIFGRSFW-CXXJAUEXSA-N |
| Mol Weight | 833.0 g/mol |
| Molecular Formula | C58H48N4O2 |
| Exact Mass | 832.377727 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JCScmc8VV8h |
|---|---|
| Name | 5-[4(A)-(2-Methyl-1,4-naphthoquinon-3-yl)cyclohex(E)-yl]-10,15,20-tris(4-methylphenylene)prophyrin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 832.377726800 u |
| Formula | C58H48N4O2 |
| InChI | InChI=1S/C58H48N4O2/c1-33-9-15-38(16-10-33)53-44-25-27-46(59-44)54(39-17-11-34(2)12-18-39)48-29-31-50(61-48)56(41-23-21-37(22-24-41)52-36(4)57(63)42-7-5-6-8-43(42)58(52)64)51-32-30-49(62-51)55(47-28-26-45(53)60-47)40-19-13-35(3)14-20-40/h5-20,25-32,37,41,59,62H,21-24H2,1-4H3/b53-44-,53-45-,54-46-,54-48-,55-47-,55-49-,56-50-,56-51- |
| InChIKey | UEWORSUIFGRSFW-CXXJAUEXSA-N |
| Molecular Weight | 833.048 g/mol |
| SMILES | C=12N=C(C(=C3NC(=C([C@]4(CC[C@](C5=C(C(=O)C6=C(C5=O)C=CC=C6)C)(CC4)[H])[H])C4=NC(=C(C=5NC(C1C1=CC=C(C=C1)C)=CC5)C1=CC=C(C=C1)C)C=C4)C=C3)C1=CC=C(C=C1)C)C=C2 |