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

C42H40IrN2SSi-2 — CID 171435960

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

2-[6-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 171435960) has the molecular formula C42H40IrN2SSi-2 and a molecular weight of 825.17 g/mol. Its IUPAC name is 2-[6-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-[6-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 171435960
• Molecular Formula: C42H40IrN2SSi-2
• Molecular Weight: 825.17 g/mol
• Exact Mass: 825.23
• IUPAC Name: 2-[6-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cccc(C)c1-c1cccc2c1sc1c[c-]c(-c3ccccn3)cc12.[Ir]
• InChI: InChI=1S/C25H18NS.C17H22NSi.Ir/c1-16-7-5-8-17(2)24(16)20-10-6-9-19-21-15-18(22-11-3-4-14-26-22)12-13-23(21)27-25(19)20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h3-11,13-15H,1-2H3;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: NDWBJKBOSIWGSS-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.17
LogP ≤ 5	11.42
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-[6-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 2-[6-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 171435960) is 2-[6-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

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

The canonical SMILES for 2-[6-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cccc(C)c1-c1cccc2c1sc1c[c-]c(-c3ccccn3)cc12.[Ir].

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

The InChIKey is NDWBJKBOSIWGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NS.C17H22NSi.Ir/c1-16-7-5-8-17(2)24(16)20-10-6-9-19-21-15-18(22-11-3-4-14-26-22)12-13-23(21)27-25(19)20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h3-11,13-15H,1-2H3;6-9,11-13H,1-5H3;/q2*-1;.

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

2-[6-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 825.17 g/mol, XLogP of 11.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 171435960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).