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Iron, (benzenesulfonato-O)[5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)-
SpectraBase Compound ID LrYqkbghYX
InChI InChI=1S/C44H28N4.C6H6O3S.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;7-10(8,9)6-4-2-1-3-5-6;/h1-28H;1-5H,(H,7,8,9);/q-2;;+3/p-1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;
InChIKey CSPYVBCVNFDBGU-YKKPBKTHSA-M
Mol Weight 825.7 g/mol
Molecular Formula C50H33FeN4O3S
Exact Mass 825.162273 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GpoSfahoiMI
Name Iron, (benzenesulfonato-O)[5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)-
CAS Registry Number 91071-34-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C50H33FeN4O3S
InChI InChI=1S/C44H28N4.C6H6O3S.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;7-10(8,9)6-4-2-1-3-5-6;/h1-28H;1-5H,(H,7,8,9);/q-2;;+3/p-1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;
InChIKey CSPYVBCVNFDBGU-YKKPBKTHSA-M
Molecular Weight 825.744 g/mol
SMILES c12[n]3[Fe]([n]4c(c(c5ccc(c2-c2ccccc2)n5)-c2ccccc2)ccc4c(c2nc(c(c3cc1)-c1ccccc1)cc2)-c1ccccc1)OS(=O)(=O)c1ccccc1
SPLASH splash10-014i-0000009000-b8c30082dea609b5b503
Source of Spectrum KA-1984-571-4
Synonyms 2,7,12,17-tetraphenyl-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-tetraphenyl-, iron complex Benzenesulfonic acid, iron complex Phenylsulfonato(5,10,15,20-tetraphenylporphyrinato)iron
Wiley ID 1417487