4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C49H50IrN2SSi-2 — CID 166578668

About 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166578668) has the molecular formula C49H50IrN2SSi-2 and a molecular weight of 919.32 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166578668
• Molecular Formula: C49H50IrN2SSi-2
• Molecular Weight: 919.32 g/mol
• Exact Mass: 919.31
• IUPAC Name: 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cc(C)c(-c2ccc3c(c2)sc2c(-c4cc(CC5CC6CCC5CC6)ccn4)[c-]ccc23)c(C)c1.[Ir]
• InChI: InChI=1S/C35H34NS.C14H16NSi.Ir/c1-21-15-22(2)34(23(3)16-21)27-11-12-29-30-5-4-6-31(35(30)37-33(29)20-27)32-19-25(13-14-36-32)18-28-17-24-7-9-26(28)10-8-24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-5,11-16,19-20,24,26,28H,7-10,17-18H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: QCEMANUSNVPRRA-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.32
LogP ≤ 5	12.97
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-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166578668) is 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cc(C)c(-c2ccc3c(c2)sc2c(-c4cc(CC5CC6CCC5CC6)ccn4)[c-]ccc23)c(C)c1.[Ir].

What is the InChIKey of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is QCEMANUSNVPRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34NS.C14H16NSi.Ir/c1-21-15-22(2)34(23(3)16-21)27-11-12-29-30-5-4-6-31(35(30)37-33(29)20-27)32-19-25(13-14-36-32)18-28-17-24-7-9-26(28)10-8-24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-5,11-16,19-20,24,26,28H,7-10,17-18H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 919.32 g/mol, XLogP of 12.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166578668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).