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

C46H38IrN2OSSi-2 — CID 162708304

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

iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane (PubChem CID 162708304) has the molecular formula C46H38IrN2OSSi-2 and a molecular weight of 887.19 g/mol. Its IUPAC name is iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane.

Molecular Properties

• Compound Name: iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane
• PubChem CID: 162708304
• Molecular Formula: C46H38IrN2OSSi-2
• Molecular Weight: 887.19 g/mol
• Exact Mass: 887.21
• IUPAC Name: iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane
• SMILES: CC(c1ccccc1)c1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.Cc1c[c-]c(-c2ccc([Si](C)(C)C)cn2)c2sc3ccccc3c12.[Ir]
• InChI: InChI=1S/C25H18NO.C21H20NSSi.Ir/c1-17(18-8-3-2-4-9-18)19-13-14-20-21-10-7-11-22(23-12-5-6-15-26-23)25(21)27-24(20)16-19;1-14-9-11-16(18-12-10-15(13-22-18)24(2,3)4)21-20(14)17-7-5-6-8-19(17)23-21;/h2-10,12-17H,1H3;5-10,12-13H,1-4H3;/q2*-1
• InChIKey: CICVRVGWICBITM-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.19
LogP ≤ 5	12.37
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 iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane?

The IUPAC name of iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane (CID 162708304) is iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane.

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

The canonical SMILES for iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane is CC(c1ccccc1)c1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.Cc1c[c-]c(-c2ccc([Si](C)(C)C)cn2)c2sc3ccccc3c12.[Ir].

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

The InChIKey is CICVRVGWICBITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NO.C21H20NSSi.Ir/c1-17(18-8-3-2-4-9-18)19-13-14-20-21-10-7-11-22(23-12-5-6-15-26-23)25(21)27-24(20)16-19;1-14-9-11-16(18-12-10-15(13-22-18)24(2,3)4)21-20(14)17-7-5-6-8-19(17)23-21;/h2-10,12-17H,1H3;5-10,12-13H,1-4H3;/q2*-1;.

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

iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane has a molecular weight of 887.19 g/mol, XLogP of 12.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane is sourced from PubChem (CID 162708304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).