21,22-dihydroporphyrin;iron;methylsulfinylmethane

C22H20FeN4OS — CID 174947613

IUPAC21,22-dihydroporphyrin;iron;methylsulfinylmethane
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CS(C)=O.[Fe]
InChIInChI=1S/C20H14N4.C2H6OS.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-4(2)3;/h1-12,21-22H;1-2H3;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyJDSLMTPIDWKELP-IAULSPAKSA-N
MW444.34 g/mol
LogP4.65
Rot. Bonds

About 21,22-dihydroporphyrin;iron;methylsulfinylmethane

21,22-dihydroporphyrin;iron;methylsulfinylmethane (PubChem CID 174947613) has the molecular formula C22H20FeN4OS and a molecular weight of 444.34 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;iron;methylsulfinylmethane.

Molecular Properties

Compound Name21,22-dihydroporphyrin;iron;methylsulfinylmethane
PubChem CID174947613
Molecular FormulaC22H20FeN4OS
Molecular Weight444.34 g/mol
Exact Mass444.07
IUPAC Name21,22-dihydroporphyrin;iron;methylsulfinylmethane
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CS(C)=O.[Fe]
InChIInChI=1S/C20H14N4.C2H6OS.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-4(2)3;/h1-12,21-22H;1-2H3;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyJDSLMTPIDWKELP-IAULSPAKSA-N
XLogP4.65
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;21,22-dihydroporphyrin;iron
CID 175545548
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
21,22-dihydroporphyrin;methanone;ruthenium(1+)
CID 175593916
azane;21,22-dihydroporphyrin;zinc
CID 175189190
21,22-dihydroporphyrin;ethene
CID 158658158
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
bis(21,22-dihydroporphyrin);nickel;vanadium
CID 175299729
dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320
21,22-dihydroporphyrin;2-methylpropane;zinc
CID 88761237
21,23-dihydroporphyrin;trihydrochloride
CID 172691359

Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;iron;methylsulfinylmethane?
The IUPAC name of 21,22-dihydroporphyrin;iron;methylsulfinylmethane (CID 174947613) is 21,22-dihydroporphyrin;iron;methylsulfinylmethane.
What is the SMILES notation for 21,22-dihydroporphyrin;iron;methylsulfinylmethane?
The canonical SMILES for 21,22-dihydroporphyrin;iron;methylsulfinylmethane is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CS(C)=O.[Fe].
What is the InChIKey of 21,22-dihydroporphyrin;iron;methylsulfinylmethane?
The InChIKey is JDSLMTPIDWKELP-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.C2H6OS.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-4(2)3;/h1-12,21-22H;1-2H3;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;.
What are the key properties of 21,22-dihydroporphyrin;iron;methylsulfinylmethane?
21,22-dihydroporphyrin;iron;methylsulfinylmethane has a molecular weight of 444.34 g/mol, XLogP of 4.65, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;iron;methylsulfinylmethane is sourced from PubChem (CID 174947613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).