21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc

C20H14N4SSmZn — CID 174770463

IUPAC21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc
SMILESS=C1C=C2C=c3ccc([nH]3)=CC3=NC(=CC4=NC(=CC1N2)C=C4)C=C3.[Sm].[Zn]
InChIInChI=1S/C20H14N4S.Sm.Zn/c25-20-11-18-9-16-4-3-14(22-16)7-12-1-2-13(21-12)8-15-5-6-17(23-15)10-19(20)24-18;;/h1-11,19,22,24H;;
InChIKeyRYISDZDMJNAUOF-UHFFFAOYSA-N
MW558.18 g/mol
LogP1.60
Rot. Bonds

About 21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc

21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc (PubChem CID 174770463) has the molecular formula C20H14N4SSmZn and a molecular weight of 558.18 g/mol. Its IUPAC name is 21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc.

Molecular Properties

Compound Name21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc
PubChem CID174770463
Molecular FormulaC20H14N4SSmZn
Molecular Weight558.18 g/mol
Exact Mass557.94
IUPAC Name21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc
SMILESS=C1C=C2C=c3ccc([nH]3)=CC3=NC(=CC4=NC(=CC1N2)C=C4)C=C3.[Sm].[Zn]
InChIInChI=1S/C20H14N4S.Sm.Zn/c25-20-11-18-9-16-4-3-14(22-16)7-12-1-2-13(21-12)8-15-5-6-17(23-15)10-19(20)24-18;;/h1-11,19,22,24H;;
InChIKeyRYISDZDMJNAUOF-UHFFFAOYSA-N
XLogP1.60
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.18
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,4,21,23-Tetrahydroporphyrin
CID 57084381
21,23-Dihydroporphyrin
CID 66788511
Dihydroporphyrin
CID 88846811
Methylene porphyrin
CID 129735570
Diazoporphyrin
CID 129816959
(5Z,10Z,14Z,19Z)-1,4,21,23-tetrahydroporphyrin
CID 23644548
1,4,9,21,22,24-Hexahydroporphyrin
CID 67392543
1,2,21,23-Tetrahydroporphyrin;ZINC
CID 67823763
(10Z,14Z,19Z)-1,2,5,6,21,23-hexahydroporphyrin
CID 68145978
(19Z)-1,4,21,23-tetrahydroporphyrin
CID 68145979
1,2,5,6,21,23-Hexahydroporphyrin
CID 68145987
2-[[5-[[5-(2,3-dihydro-1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]methylidene]pyrrol-2-yl]methylidene]pyrrole
CID 87541009

Frequently Asked Questions

What is the IUPAC name of 21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc?
The IUPAC name of 21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc (CID 174770463) is 21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc.
What is the SMILES notation for 21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc?
The canonical SMILES for 21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc is S=C1C=C2C=c3ccc([nH]3)=CC3=NC(=CC4=NC(=CC1N2)C=C4)C=C3.[Sm].[Zn].
What is the InChIKey of 21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc?
The InChIKey is RYISDZDMJNAUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4S.Sm.Zn/c25-20-11-18-9-16-4-3-14(22-16)7-12-1-2-13(21-12)8-15-5-6-17(23-15)10-19(20)24-18;;/h1-11,19,22,24H;;.
What are the key properties of 21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc?
21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc has a molecular weight of 558.18 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc is sourced from PubChem (CID 174770463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).