| SpectraBase Compound ID | 7pgmIMna8fM |
|---|---|
| InChI | InChI=1S/C40H36N4O.Ni/c1-2-3-16-29-31-18-22-35(41-31)39(27-12-6-4-7-13-27)37-24-20-33(43-37)30(17-10-11-26-45)34-21-25-38(44-34)40(28-14-8-5-9-15-28)36-23-19-32(29)42-36;/h4-9,12-15,18-25,45H,2-3,10-11,16-17,26H2,1H3;/q-2;+4/b31-29-,32-29-,33-30-,34-30-,39-35-,39-37-,40-36-,40-38-; |
| InChIKey | XRZMXGMNFNSMFS-QUEJNXPWSA-N |
| Mol Weight | 647.4 g/mol |
| Molecular Formula | C40H36N4NiO |
| Exact Mass | 646.224254 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Fxk6igz0J87 |
|---|---|
| Name | {5-Butyl-15-(4-hydroxybutyl)-10,20-diphenylporphyrinato}nickel (II) |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C40H36N4NiO |
| InChI | InChI=1S/C40H36N4O.Ni/c1-2-3-16-29-31-18-22-35(41-31)39(27-12-6-4-7-13-27)37-24-20-33(43-37)30(17-10-11-26-45)34-21-25-38(44-34)40(28-14-8-5-9-15-28)36-23-19-32(29)42-36;/h4-9,12-15,18-25,45H,2-3,10-11,16-17,26H2,1H3;/q-2;+4/b31-29-,32-29-,33-30-,34-30-,39-35-,39-37-,40-36-,40-38-; |
| InChIKey | XRZMXGMNFNSMFS-QUEJNXPWSA-N |
| Molecular Weight | 647.448 g/mol |
| SMILES | OCCCCc1c2[n]3[Ni+2][n]4c(c(c5nc1cc5)-c1ccccc1)ccc4c(c1nc(c(c3cc2)-c2ccccc2)cc1)CCCC |
| SPLASH | splash10-0002-0000009000-b61f6dbff25b55ad2c80 |
| Source of Spectrum | F-56-590-11 |
| Wiley ID | 855694 |