4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

C44H45IrN3SSi-2 — CID 165170695

About 4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (PubChem CID 165170695) has the molecular formula C44H45IrN3SSi-2 and a molecular weight of 870.25 g/mol. Its IUPAC name is 4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 165170695
• Molecular Formula: C44H45IrN3SSi-2
• Molecular Weight: 870.25 g/mol
• Exact Mass: 870.29
• IUPAC Name: 4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• SMILES: Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1cnc(-c2[c-]ccc3c2sc2cc(-c4cccc(C)n4)ccc23)cc1C([2H])(C)C.[Ir]
• InChI: InChI=1S/C29H27N2S.C15H18NSi.Ir/c1-17(2)24-15-27(30-16-25(24)18(3)4)23-10-7-9-22-21-13-12-20(14-28(21)32-29(22)23)26-11-6-8-19(5)31-26;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h6-9,11-18H,1-5H3;5-8,10-11H,1-4H3;/q2*-1;/i17D,18D
• InChIKey: OPUSLRYNCJTSLA-GXIIUUAHSA-N
• XLogP: 11.93
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.25
LogP ≤ 5	11.93
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 4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (CID 165170695) is 4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

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

The canonical SMILES for 4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1cnc(-c2[c-]ccc3c2sc2cc(-c4cccc(C)n4)ccc23)cc1C([2H])(C)C.[Ir].

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

The InChIKey is OPUSLRYNCJTSLA-GXIIUUAHSA-N. The full InChI is InChI=1S/C29H27N2S.C15H18NSi.Ir/c1-17(2)24-15-27(30-16-25(24)18(3)4)23-10-7-9-22-21-13-12-20(14-28(21)32-29(22)23)26-11-6-8-19(5)31-26;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h6-9,11-18H,1-5H3;5-8,10-11H,1-4H3;/q2*-1;/i17D,18D;;.

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

4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 870.25 g/mol, XLogP of 11.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 165170695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).