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Iron, (benzenesulfinato-O)[5,10,15,20-tetrakis(4-methylphenyl)-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)-

View entire compound with spectra: 2 MS (GC)

Iron, (benzenesulfinato-O)[5,10,15,20-tetrakis(4-methylphenyl)-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)-
SpectraBase Compound ID L2aIyNIyfBk
InChI InChI=1S/C48H36N4.C6H6O2S.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;7-9(8)6-4-2-1-3-5-6;/h5-28H,1-4H3;1-5H,(H,7,8);/q-2;;+5/p-1/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;
InChIKey LMRQGOWQFDFCNS-HTMHXADGSA-M
Mol Weight 865.9 g/mol
Molecular Formula C54H41FeN4O2S
Exact Mass 865.229959 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JG79rlEeGST
Name Iron, (benzenesulfinato-O)[5,10,15,20-tetrakis(4-methylphenyl)-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)-
CAS Registry Number 91071-32-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C54H41FeN4O2S
InChI InChI=1S/C48H36N4.C6H6O2S.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;7-9(8)6-4-2-1-3-5-6;/h5-28H,1-4H3;1-5H,(H,7,8);/q-2;;+5/p-1/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;
InChIKey LMRQGOWQFDFCNS-HTMHXADGSA-M
Molecular Weight 865.853 g/mol
SMILES C1=2[N+]=3[Fe+2]45([N-]6C(=C(C3C=C1)c1cc(C)ccc1)C=CC6=C(c1cc(C)ccc1)C1=[N+]4C(C=C1)=C(C=1[N-]5C(C2c2cc(C)ccc2)=CC1)c1cc(C)ccc1)OS(=O)c1ccccc1
SPLASH splash10-00di-0000000900-15df47110707d9203fce
Source of Spectrum KA-1984-571-4
Synonyms Iron, (benzenesulfinato-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 1-[(benzenesulfinyl)oxy]-7,12,17,24-tetrakis(3-methylphenyl)-2-aza-22-aza-23-aza-25-aza-1-ferraoctacyclo[11.9.1.1(1,8).1(3,21).0(2,6).0(16,23).0(18,22).0(11,25)]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,2,23-tetrakis(ylium)-22,25-diide 21H,23H-Porphine, 5,10,15,20-tetrakis(3-methylphenyl)-, iron complex Benzenesulfinic acid, iron complex Phenylsulfinato(5,10,15,20-tetra-p-tolylporphyrinato)iron Phenylsulfinato(5,10,15,20-tetra-m-tolylporphyrinato)iron
Wiley ID 1417808