4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

C40H34F2IrN2SSi-2 — CID 165171395

About 4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (PubChem CID 165171395) has the molecular formula C40H34F2IrN2SSi-2 and a molecular weight of 834.10 g/mol. Its IUPAC name is 4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 165171395
• Molecular Formula: C40H34F2IrN2SSi-2
• Molecular Weight: 834.10 g/mol
• Exact Mass: 834.19
• IUPAC Name: 4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-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(F)(F)c1ccnc(-c2[c-]ccc3c2sc2c(C)cc(-c4ccccc4)cc23)c1.[Ir]
• InChI: InChI=1S/C25H16F2NS.C15H18NSi.Ir/c1-15-12-18(16-6-3-2-4-7-16)13-21-19-8-5-9-20(24(19)29-23(15)21)22-14-17(25(26)27)10-11-28-22;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h2-8,10-14,25H,1H3;5-8,10-11H,1-4H3;/q2*-1;/i25D
• InChIKey: JTWWUIVXMCRECQ-FSRZJWEPSA-N
• XLogP: 11.23
• 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	834.10
LogP ≤ 5	11.23
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-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (CID 165171395) is 4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-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(F)(F)c1ccnc(-c2[c-]ccc3c2sc2c(C)cc(-c4ccccc4)cc23)c1.[Ir].

What is the InChIKey of 4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The InChIKey is JTWWUIVXMCRECQ-FSRZJWEPSA-N. The full InChI is InChI=1S/C25H16F2NS.C15H18NSi.Ir/c1-15-12-18(16-6-3-2-4-7-16)13-21-19-8-5-9-20(24(19)29-23(15)21)22-14-17(25(26)27)10-11-28-22;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h2-8,10-14,25H,1H3;5-8,10-11H,1-4H3;/q2*-1;/i25D;;.

What are the key properties of 4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 834.10 g/mol, XLogP of 11.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 165171395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).