trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate

C56H50FeN4Na3O13S4 — CID 11094431

IUPACtrisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1-c1c2nc(c(-c3c(C)cc(C)c(S(=O)(=O)[O-])c3C)c3ccc([n-]3)c(-c3c(C)cc(C)c(S(=O)(=O)[O-])c3C)c3nc(c(-c4c(C)cc(C)c(S(=O)(=O)[O-])c4C)c4ccc1[n-]4)C=C3)C=C2.O.[Fe+3].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H52N4O12S4.Fe.3Na.H2O/c1-25-21-29(5)53(73(61,62)63)33(9)45(25)49-37-13-15-39(57-37)50(46-26(2)22-30(6)54(34(46)10)74(64,65)66)41-17-19-43(59-41)52(48-28(4)24-32(8)56(36(48)12)76(70,71)72)44-20-18-42(60-44)51(40-16-14-38(49)58-40)47-27(3)23-31(7)55(35(47)11)75(67,68)69;;;;;/h13-24H,1-12H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;;1H2/q-2;+3;3*+1;/p-4/b49-37+,49-38+,50-39+,50-41+,51-40+,51-42+,52-43+,52-44+;;;;;
InChIKeyLGISEZCNNYNHPO-FOTPAWEYSA-J
MW1240.11 g/mol
LogP0.08
Rot. Bonds8

About trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate

trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate (PubChem CID 11094431) has the molecular formula C56H50FeN4Na3O13S4 and a molecular weight of 1240.11 g/mol. Its IUPAC name is trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate.

Molecular Properties

Compound Nametrisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate
PubChem CID11094431
Molecular FormulaC56H50FeN4Na3O13S4
Molecular Weight1240.11 g/mol
Exact Mass1239.13
IUPAC Nametrisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1-c1c2nc(c(-c3c(C)cc(C)c(S(=O)(=O)[O-])c3C)c3ccc([n-]3)c(-c3c(C)cc(C)c(S(=O)(=O)[O-])c3C)c3nc(c(-c4c(C)cc(C)c(S(=O)(=O)[O-])c4C)c4ccc1[n-]4)C=C3)C=C2.O.[Fe+3].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H52N4O12S4.Fe.3Na.H2O/c1-25-21-29(5)53(73(61,62)63)33(9)45(25)49-37-13-15-39(57-37)50(46-26(2)22-30(6)54(34(46)10)74(64,65)66)41-17-19-43(59-41)52(48-28(4)24-32(8)56(36(48)12)76(70,71)72)44-20-18-42(60-44)51(40-16-14-38(49)58-40)47-27(3)23-31(7)55(35(47)11)75(67,68)69;;;;;/h13-24H,1-12H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;;1H2/q-2;+3;3*+1;/p-4/b49-37+,49-38+,50-39+,50-41+,51-40+,51-42+,52-43+,52-44+;;;;;
InChIKeyLGISEZCNNYNHPO-FOTPAWEYSA-J
XLogP0.08
TPSA314.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.11
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate?
The IUPAC name of trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate (CID 11094431) is trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate.
What is the SMILES notation for trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate?
The canonical SMILES for trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1-c1c2nc(c(-c3c(C)cc(C)c(S(=O)(=O)[O-])c3C)c3ccc([n-]3)c(-c3c(C)cc(C)c(S(=O)(=O)[O-])c3C)c3nc(c(-c4c(C)cc(C)c(S(=O)(=O)[O-])c4C)c4ccc1[n-]4)C=C3)C=C2.O.[Fe+3].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate?
The InChIKey is LGISEZCNNYNHPO-FOTPAWEYSA-J. The full InChI is InChI=1S/C56H52N4O12S4.Fe.3Na.H2O/c1-25-21-29(5)53(73(61,62)63)33(9)45(25)49-37-13-15-39(57-37)50(46-26(2)22-30(6)54(34(46)10)74(64,65)66)41-17-19-43(59-41)52(48-28(4)24-32(8)56(36(48)12)76(70,71)72)44-20-18-42(60-44)51(40-16-14-38(49)58-40)47-27(3)23-31(7)55(35(47)11)75(67,68)69;;;;;/h13-24H,1-12H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;;1H2/q-2;+3;3*+1;/p-4/b49-37+,49-38+,50-39+,50-41+,51-40+,51-42+,52-43+,52-44+;;;;;.
What are the key properties of trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate?
trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate has a molecular weight of 1240.11 g/mol, XLogP of 0.08, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;iron(3+);2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfonatophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonate;hydrate is sourced from PubChem (CID 11094431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).