bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate)

C38H33IrN2O9S2 — CID 174243006

IUPACbis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate)
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Ir+3].c1ccc(-c2cc3ccccc3s2)nc1.c1ccc(-c2cc3ccccc3s2)nc1
InChIInChI=1S/2C13H9NS.3C4H6O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;3*1-3(5)2-4(6)7;/h2*1-9H;3*2H2,1H3,(H,6,7);/q;;;;;+3/p-3
InChIKeyYBWFNUGKYZJKJZ-UHFFFAOYSA-K
MW918.04 g/mol
LogP4.07
Rot. Bonds8

About bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate)

bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate) (PubChem CID 174243006) has the molecular formula C38H33IrN2O9S2 and a molecular weight of 918.04 g/mol. Its IUPAC name is bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate).

Molecular Properties

Compound Namebis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate)
PubChem CID174243006
Molecular FormulaC38H33IrN2O9S2
Molecular Weight918.04 g/mol
Exact Mass918.13
IUPAC Namebis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate)
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Ir+3].c1ccc(-c2cc3ccccc3s2)nc1.c1ccc(-c2cc3ccccc3s2)nc1
InChIInChI=1S/2C13H9NS.3C4H6O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;3*1-3(5)2-4(6)7;/h2*1-9H;3*2H2,1H3,(H,6,7);/q;;;;;+3/p-3
InChIKeyYBWFNUGKYZJKJZ-UHFFFAOYSA-K
XLogP4.07
TPSA197.38 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.04
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzothiophen-2-yl)pyridine;methanol
CID 143810360
iridium(3+);tris(3-oxobutanoate);2-thiophen-2-ylpyridine
CID 160918661
4-(1-benzothiophen-2-yl)-2-pyridin-2-ylpyrimidine
CID 1485413
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium
CID 158906670
2-[6-(bromomethyl)-1-benzothiophen-2-yl]pyridine
CID 142679353
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione
CID 59413495
2-(1-benzothiophen-2-yl)-5-nitropyridine
CID 142834832
3-(2-pyridin-2-yl-1-benzothiophen-5-yl)benzo[h]quinoline
CID 123584369
copper;2,6-dipyridin-2-ylpyridine;diacetate;hydrate
CID 139207056
3-(2-pyridin-2-yl-1-benzothiophen-6-yl)benzo[h]quinoline
CID 126560893
6-(1-benzothiophen-2-yl)pyridine-3-carbaldehyde
CID 147960964
1-(1-benzothiophen-2-yl)-2-pyridin-2-ylethanone
CID 61407072

Frequently Asked Questions

What is the IUPAC name of bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate)?
The IUPAC name of bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate) (CID 174243006) is bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate).
What is the SMILES notation for bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate)?
The canonical SMILES for bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate) is CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Ir+3].c1ccc(-c2cc3ccccc3s2)nc1.c1ccc(-c2cc3ccccc3s2)nc1.
What is the InChIKey of bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate)?
The InChIKey is YBWFNUGKYZJKJZ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C13H9NS.3C4H6O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;3*1-3(5)2-4(6)7;/h2*1-9H;3*2H2,1H3,(H,6,7);/q;;;;;+3/p-3.
What are the key properties of bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate)?
bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate) has a molecular weight of 918.04 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate) is sourced from PubChem (CID 174243006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).