| SpectraBase Compound ID | HFfYBaD6W6b |
|---|---|
| InChI | InChI=1S/C45H36N4O2.Ni/c1-2-51-42(50)21-13-12-20-33-34-22-24-36(46-34)43(30-14-6-3-7-15-30)38-26-28-40(48-38)45(32-18-10-5-11-19-32)41-29-27-39(49-41)44(31-16-8-4-9-17-31)37-25-23-35(33)47-37;/h3-11,14-19,22-29H,2,12-13,20-21H2,1H3;/q-2;+4/b34-33-,35-33-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-; |
| InChIKey | SPRJMUVQRDYYCW-IKDAXHRTSA-N |
| Mol Weight | 723.5 g/mol |
| Molecular Formula | C45H36N4NiO2 |
| Exact Mass | 722.219168 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1CJi7Mc0vEz |
|---|---|
| Name | {5-(4-Ethoxcarbonylbutyl)-10,15,20-triphenylporphyrinato}nickel (ii) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 722.219168413 u |
| Formula | C45H36N4NiO2 |
| InChI | InChI=1S/C45H36N4O2.Ni/c1-2-51-42(50)21-13-12-20-33-34-22-24-36(46-34)43(30-14-6-3-7-15-30)38-26-28-40(48-38)45(32-18-10-5-11-19-32)41-29-27-39(49-41)44(31-16-8-4-9-17-31)37-25-23-35(33)47-37;/h3-11,14-19,22-29H,2,12-13,20-21H2,1H3;/q-2;+4/b34-33-,35-33-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-; |
| InChIKey | SPRJMUVQRDYYCW-IKDAXHRTSA-N |
| Molecular Weight | 723.502 g/mol |
| SMILES | C=12N3[Ni+2]N4C(=C(C5=NC(=C2C=2C=CC=CC2)C=C5)C2=CC=CC=C2)C=CC4=C(C2=NC(=C(C3=CC1)CCCCC(=O)OCC)C=C2)C1=CC=CC=C1 |