iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine

C28H19IrN2O3SSe2- — CID 153433112

IUPACiridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine
SMILESCOc1cc(-c2ccc(C(=O)O)nc2)cs1.[Ir].[c-]1ccc2c(c1-c1ccccn1)[Se]c1ccccc1[Se]2
InChIInChI=1S/C17H10NSe2.C11H9NO3S.Ir/c1-2-9-15-14(8-1)19-16-10-5-6-12(17(16)20-15)13-7-3-4-11-18-13;1-15-10-4-8(6-16-10)7-2-3-9(11(13)14)12-5-7;/h1-5,7-11H;2-6H,1H3,(H,13,14);/q-1;;
InChIKeyLJHPOKKWQUNGPR-UHFFFAOYSA-N
MW813.67 g/mol
LogP2.69
Rot. Bonds4

About iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine

iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine (PubChem CID 153433112) has the molecular formula C28H19IrN2O3SSe2- and a molecular weight of 813.67 g/mol. Its IUPAC name is iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine.

Molecular Properties

Compound Nameiridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine
PubChem CID153433112
Molecular FormulaC28H19IrN2O3SSe2-
Molecular Weight813.67 g/mol
Exact Mass815.91
IUPAC Nameiridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine
SMILESCOc1cc(-c2ccc(C(=O)O)nc2)cs1.[Ir].[c-]1ccc2c(c1-c1ccccn1)[Se]c1ccccc1[Se]2
InChIInChI=1S/C17H10NSe2.C11H9NO3S.Ir/c1-2-9-15-14(8-1)19-16-10-5-6-12(17(16)20-15)13-7-3-4-11-18-13;1-15-10-4-8(6-16-10)7-2-3-9(11(13)14)12-5-7;/h1-5,7-11H;2-6H,1H3,(H,13,14);/q-1;;
InChIKeyLJHPOKKWQUNGPR-UHFFFAOYSA-N
XLogP2.69
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.67
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine?
The IUPAC name of iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine (CID 153433112) is iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine.
What is the SMILES notation for iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine?
The canonical SMILES for iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine is COc1cc(-c2ccc(C(=O)O)nc2)cs1.[Ir].[c-]1ccc2c(c1-c1ccccn1)[Se]c1ccccc1[Se]2.
What is the InChIKey of iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine?
The InChIKey is LJHPOKKWQUNGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NSe2.C11H9NO3S.Ir/c1-2-9-15-14(8-1)19-16-10-5-6-12(17(16)20-15)13-7-3-4-11-18-13;1-15-10-4-8(6-16-10)7-2-3-9(11(13)14)12-5-7;/h1-5,7-11H;2-6H,1H3,(H,13,14);/q-1;;.
What are the key properties of iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine?
iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine has a molecular weight of 813.67 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;2-(2H-selenanthren-2-id-1-yl)pyridine is sourced from PubChem (CID 153433112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).