| SpectraBase Compound ID | 7ct8PnrP3F0 |
|---|---|
| InChI | InChI=1S/C40H35IN4.Ni/c1-2-3-16-29-31-18-22-35(42-31)39(27-12-6-4-7-13-27)37-24-20-33(44-37)30(17-10-11-26-41)34-21-25-38(45-34)40(28-14-8-5-9-15-28)36-23-19-32(29)43-36;/h4-9,12-15,18-25H,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 | RZTUBDSBGCPLDJ-QUEJNXPWSA-N |
| Mol Weight | 757.3 g/mol |
| Molecular Formula | C40H35IN4Ni |
| Exact Mass | 756.125984 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 1G6g1g8asl |
|---|---|
| Name | (5-Butyl-15-(4-iodobutyl)-10,20-diphenylporphyrinato)nickel (II) |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C40H35IN4Ni |
| InChI | InChI=1S/C40H35IN4.Ni/c1-2-3-16-29-31-18-22-35(42-31)39(27-12-6-4-7-13-27)37-24-20-33(44-37)30(17-10-11-26-41)34-21-25-38(45-34)40(28-14-8-5-9-15-28)36-23-19-32(29)43-36;/h4-9,12-15,18-25H,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 | RZTUBDSBGCPLDJ-QUEJNXPWSA-N |
| Molecular Weight | 757.346 g/mol |
| SMILES | c12[n]3[Ni+2][n]4c(c(c5nc(c2-c2ccccc2)cc5)CCCC)ccc4c(c2nc(c(c3cc1)CCCCI)cc2)-c1ccccc1 |
| SPLASH | splash10-0a4i-0000000900-cb39cbc43b68a3945873 |
| Source of Spectrum | F-56-589-9 |
| Wiley ID | 855695 |