| SpectraBase Spectrum ID |
CGB52KyCSD2 |
| Name |
Iron, (methanesulfinato-o)[5,10,15,20-tetrakis(3-methylphenyl)-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (sp-5-12)- |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
803.214308684 u |
| Formula |
C49H39FeN4O2S |
| InChI |
InChI=1S/C48H36N4.CH4O2S.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;1-4(2)3;/h5-28H,1-4H3;1H3,(H,2,3);/q-2;;+3/p-1/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;; |
| InChIKey |
XQLOLMVQKACRJZ-HTMHXADGSA-M |
| Molecular Weight |
803.782 g/mol |
| SMILES |
C=12N3[Fe](N4C(=C(C=5C=CC(=C2C2=CC(C)=CC=C2)N5)C2=CC(C)=CC=C2)C=CC4=C(C2=NC(=C(C3=CC1)C1=CC(C)=CC=C1)C=C2)C1=CC(C)=CC=C1)OS(=O)C |
![Iron, (methanesulfinato-o)[5,10,15,20-tetrakis(3-methylphenyl)-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (sp-5-12)-](/api/spectrum/CGB52KyCSD2/structure.png?h=300&w=458 "Iron, (methanesulfinato-o)[5,10,15,20-tetrakis(3-methylphenyl)-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (sp-5-12)-")
