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

C43H42IrN2SSi-2 — CID 165170813

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

4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (PubChem CID 165170813) has the molecular formula C43H42IrN2SSi-2 and a molecular weight of 840.20 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 165170813
• Molecular Formula: C43H42IrN2SSi-2
• Molecular Weight: 840.20 g/mol
• Exact Mass: 840.25
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-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)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4c(C)cccc4C)ccc23)c1.[Ir]
• InChI: InChI=1S/C28H24NS.C15H18NSi.Ir/c1-17(2)20-13-14-29-25(15-20)24-10-6-9-23-22-12-11-21(16-26(22)30-28(23)24)27-18(3)7-5-8-19(27)4;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h5-9,11-17H,1-4H3;5-8,10-11H,1-4H3;/q2*-1;/i17D
• InChIKey: GUUQSSPZFHWSJN-SMYCVDIJSA-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	840.20
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 4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (CID 165170813) is 4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

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

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-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)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4c(C)cccc4C)ccc23)c1.[Ir].

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

The InChIKey is GUUQSSPZFHWSJN-SMYCVDIJSA-N. The full InChI is InChI=1S/C28H24NS.C15H18NSi.Ir/c1-17(2)20-13-14-29-25(15-20)24-10-6-9-23-22-12-11-21(16-26(22)30-28(23)24)27-18(3)7-5-8-19(27)4;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h5-9,11-17H,1-4H3;5-8,10-11H,1-4H3;/q2*-1;/i17D;;.

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

4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 840.20 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 4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 165170813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).