[6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine

C36H29IrN3SSi-2 — CID 162498261

About [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine

[6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine (PubChem CID 162498261) has the molecular formula C36H29IrN3SSi-2 and a molecular weight of 756.02 g/mol. Its IUPAC name is [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine
• PubChem CID: 162498261
• Molecular Formula: C36H29IrN3SSi-2
• Molecular Weight: 756.02 g/mol
• Exact Mass: 756.15
• IUPAC Name: [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine
• SMILES: C[Si](C)(C)c1cnc(-c2[c-]nc3sc4ccccc4c3c2)cc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C25H21N2SSi.C11H8N.Ir/c1-29(2,3)24-16-26-22(14-20(24)17-9-5-4-6-10-17)18-13-21-19-11-7-8-12-23(19)28-25(21)27-15-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-14,16H,1-3H3;1-6,8-9H;/q2*-1
• InChIKey: WJJOEWSLXWDBPJ-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.02
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine?

The IUPAC name of [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine (CID 162498261) is [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine.

What is the SMILES notation for [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine?

The canonical SMILES for [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine is C[Si](C)(C)c1cnc(-c2[c-]nc3sc4ccccc4c3c2)cc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine?

The InChIKey is WJJOEWSLXWDBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2SSi.C11H8N.Ir/c1-29(2,3)24-16-26-22(14-20(24)17-9-5-4-6-10-17)18-13-21-19-11-7-8-12-23(19)28-25(21)27-15-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-14,16H,1-3H3;1-6,8-9H;/q2*-1;.

What are the key properties of [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine?

[6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine has a molecular weight of 756.02 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine is sourced from PubChem (CID 162498261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).