2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C43H42IrN2SSi-2 — CID 166576238

About 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166576238) has the molecular formula C43H42IrN2SSi-2 and a molecular weight of 839.19 g/mol. Its IUPAC name is 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 166576238
• Molecular Formula: C43H42IrN2SSi-2
• Molecular Weight: 839.19 g/mol
• Exact Mass: 839.25
• IUPAC Name: 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)cc(-c2ccc3c(c2)sc2c(-c4cc(C)ccn4)[c-]ccc23)c1.[Ir]
• InChI: InChI=1S/C26H20NS.C17H22NSi.Ir/c1-16-9-10-27-24(14-16)23-6-4-5-22-21-8-7-19(15-25(21)28-26(22)23)20-12-17(2)11-18(3)13-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-5,7-15H,1-3H3;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: DHWILILKYRSIIF-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.19
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166576238) is 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)cc(-c2ccc3c(c2)sc2c(-c4cc(C)ccn4)[c-]ccc23)c1.[Ir].

What is the InChIKey of 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is DHWILILKYRSIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20NS.C17H22NSi.Ir/c1-16-9-10-27-24(14-16)23-6-4-5-22-21-8-7-19(15-25(21)28-26(22)23)20-12-17(2)11-18(3)13-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-5,7-15H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 839.19 g/mol, XLogP of 11.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166576238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).