bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate

C40H28IrN3O2S2 — CID 58388463

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate (PubChem CID 58388463) has the molecular formula C40H28IrN3O2S2 and a molecular weight of 839.03 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate.

Molecular Properties

• Compound Name: bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate
• PubChem CID: 58388463
• Molecular Formula: C40H28IrN3O2S2
• Molecular Weight: 839.03 g/mol
• Exact Mass: 839.13
• IUPAC Name: bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate
• SMILES: CC(=O)OCc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
• InChI: InChI=1S/C14H12NO2.2C13H8NS.Ir/c1-11(16)17-10-12-5-7-13(8-6-12)14-4-2-3-9-15-14;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h2-7,9H,10H2,1H3;2*1-8H;/q3*-1;+3
• InChIKey: YCZKYTVFZFCOEU-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 64.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.03
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?

The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate (CID 58388463) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate.

What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?

The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate is CC(=O)OCc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.

What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?

The InChIKey is YCZKYTVFZFCOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NO2.2C13H8NS.Ir/c1-11(16)17-10-12-5-7-13(8-6-12)14-4-2-3-9-15-14;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h2-7,9H,10H2,1H3;2*1-8H;/q3*-1;+3.

What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate has a molecular weight of 839.03 g/mol, XLogP of 10.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate is sourced from PubChem (CID 58388463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).