![Iron, (benzenesulfonato-O)[5,10,15,20-tetrakis(4-methylphenyl)-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)-](/api/spectrum/4RbuCXRA8b/structure.png?h=300&w=458 "Iron, (benzenesulfonato-O)[5,10,15,20-tetrakis(4-methylphenyl)-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)-")
| SpectraBase Compound ID | 9yx5kK91495 |
|---|---|
| InChI | InChI=1S/C48H36N4.C6H6O3S.Fe/c1-29-9-5-13-33(25-29)45-37-17-19-39(49-37)46(34-14-6-10-30(2)26-34)41-21-23-43(51-41)48(36-16-8-12-32(4)28-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-15-7-11-31(3)27-35;7-10(8,9)6-4-2-1-3-5-6;/h5-28H,1-4H3;1-5H,(H,7,8,9);/q-2;;+3/p-1/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;; |
| InChIKey | OHPZALCAWAEUTC-HTMHXADGSA-M |
| Mol Weight | 881.9 g/mol |
| Molecular Formula | C54H41FeN4O3S |
| Exact Mass | 881.224873 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 4RbuCXRA8b |
|---|---|
| Name | Iron, (benzenesulfonato-O)[5,10,15,20-tetrakis(4-methylphenyl)-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)- |
| CAS Registry Number | 91071-35-1 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C54H41FeN4O3S |
| InChI | InChI=1S/C48H36N4.C6H6O3S.Fe/c1-29-9-5-13-33(25-29)45-37-17-19-39(49-37)46(34-14-6-10-30(2)26-34)41-21-23-43(51-41)48(36-16-8-12-32(4)28-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-15-7-11-31(3)27-35;7-10(8,9)6-4-2-1-3-5-6;/h5-28H,1-4H3;1-5H,(H,7,8,9);/q-2;;+3/p-1/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;; |
| InChIKey | OHPZALCAWAEUTC-HTMHXADGSA-M |
| Molecular Weight | 881.852 g/mol |
| SMILES | c12[n]3[Fe]([n]4c(c(c5ccc(c2-c2cc(C)ccc2)n5)-c2cc(C)ccc2)ccc4c(c2nc(c(c3cc1)-c1cc(C)ccc1)cc2)-c1cc(C)ccc1)OS(=O)(=O)c1ccccc1 |
| SPLASH | splash10-004i-0000000910-7bbe5fe689b2ef44800d |
| Source of Spectrum | KA-1984-571-4 |
| Synonyms | Iron, (benzenesulfonato-O)[5,10,15,20-tetrakis(3-methylphenyl)-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)- 21H,23H-Porphine, 5,10,15,20-tetrakis(4-methylphenyl)-, iron complex 2,7,12,17-tetrakis(3-methylphenyl)-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1(3,6).1(13,16).0(8,23).0(18,21)]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-22-yl benzenesulfonate 21H,23H-Porphine, 5,10,15,20-tetrakis(3-methylphenyl)-, iron complex Benzenesulfonic acid, iron complex Phenylsulfonato(5,10,15,20-tetra-p-tolylporphyrinato)iron Phenylsulfonato(5,10,15,20-tetra-m-tolylporphyrinato)iron |
| Wiley ID | 1417912 |