iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

C46H40IrN2SSi-2 — CID 166576990

About iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (PubChem CID 166576990) has the molecular formula C46H40IrN2SSi-2 and a molecular weight of 873.21 g/mol. Its IUPAC name is iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 166576990
• Molecular Formula: C46H40IrN2SSi-2
• Molecular Weight: 873.21 g/mol
• Exact Mass: 873.23
• IUPAC Name: iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• SMILES: CC(c1ccccc1)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1.Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C31H22NS.C15H18NSi.Ir/c1-21(22-9-4-2-5-10-22)24-17-18-32-29(19-24)28-14-8-13-27-26-16-15-25(20-30(26)33-31(27)28)23-11-6-3-7-12-23;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h2-13,15-21H,1H3;5-8,10-11H,1-4H3;/q2*-1
• InChIKey: KWBGPESHRUMYJF-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.21
LogP ≤ 5	12.14
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 iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (CID 166576990) is iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The canonical SMILES for iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is CC(c1ccccc1)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1.Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].

What is the InChIKey of iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The InChIKey is KWBGPESHRUMYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NS.C15H18NSi.Ir/c1-21(22-9-4-2-5-10-22)24-17-18-32-29(19-24)28-14-8-13-27-26-16-15-25(20-30(26)33-31(27)28)23-11-6-3-7-12-23;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h2-13,15-21H,1H3;5-8,10-11H,1-4H3;/q2*-1;.

What are the key properties of iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 873.21 g/mol, XLogP of 12.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166576990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).