iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine

C21H22IrNO9S — CID 160918661

IUPACiridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Ir+3].c1ccc(-c2cccs2)nc1
InChIInChI=1S/C9H7NS.3C4H6O3.Ir/c1-2-6-10-8(4-1)9-5-3-7-11-9;3*1-3(5)2-4(6)7;/h1-7H;3*2H2,1H3,(H,6,7);/q;;;;+3/p-3
InChIKeySRSWBUKVOPWIFP-UHFFFAOYSA-K
MW656.69 g/mol
LogP-1.05
Rot. Bonds7

About iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine

iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine (PubChem CID 160918661) has the molecular formula C21H22IrNO9S and a molecular weight of 656.69 g/mol. Its IUPAC name is iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine.

Molecular Properties

Compound Nameiridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine
PubChem CID160918661
Molecular FormulaC21H22IrNO9S
Molecular Weight656.69 g/mol
Exact Mass657.06
IUPAC Nameiridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Ir+3].c1ccc(-c2cccs2)nc1
InChIInChI=1S/C9H7NS.3C4H6O3.Ir/c1-2-6-10-8(4-1)9-5-3-7-11-9;3*1-3(5)2-4(6)7;/h1-7H;3*2H2,1H3,(H,6,7);/q;;;;+3/p-3
InChIKeySRSWBUKVOPWIFP-UHFFFAOYSA-K
XLogP-1.05
TPSA184.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.69
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine?
The IUPAC name of iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine (CID 160918661) is iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine.
What is the SMILES notation for iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine?
The canonical SMILES for iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine is CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Ir+3].c1ccc(-c2cccs2)nc1.
What is the InChIKey of iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine?
The InChIKey is SRSWBUKVOPWIFP-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H7NS.3C4H6O3.Ir/c1-2-6-10-8(4-1)9-5-3-7-11-9;3*1-3(5)2-4(6)7;/h1-7H;3*2H2,1H3,(H,6,7);/q;;;;+3/p-3.
What are the key properties of iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine?
iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine has a molecular weight of 656.69 g/mol, XLogP of -1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine is sourced from PubChem (CID 160918661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).