4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C49H48F2IrN2OSi-2 — CID 166573476

About 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166573476) has the molecular formula C49H48F2IrN2OSi-2 and a molecular weight of 939.24 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 166573476
• Molecular Formula: C49H48F2IrN2OSi-2
• Molecular Weight: 939.24 g/mol
• Exact Mass: 939.31
• IUPAC Name: 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-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.Fc1cc(F)cc(-c2ccc3c(c2)oc2c(-c4cc(CC5CC6CCC5CC6)ccn4)[c-]ccc23)c1.[Ir]
• InChI: InChI=1S/C32H26F2NO.C17H22NSi.Ir/c33-25-15-24(16-26(34)18-25)22-8-9-27-28-2-1-3-29(32(28)36-31(27)17-22)30-14-20(10-11-35-30)13-23-12-19-4-6-21(23)7-5-19;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-2,8-11,14-19,21,23H,4-7,12-13H2;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: ZIDUSHQDHBOZSH-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.24
LogP ≤ 5	12.98
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-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166573476) is 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-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.Fc1cc(F)cc(-c2ccc3c(c2)oc2c(-c4cc(CC5CC6CCC5CC6)ccn4)[c-]ccc23)c1.[Ir].

What is the InChIKey of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is ZIDUSHQDHBOZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2NO.C17H22NSi.Ir/c33-25-15-24(16-26(34)18-25)22-8-9-27-28-2-1-3-29(32(28)36-31(27)17-22)30-14-20(10-11-35-30)13-23-12-19-4-6-21(23)7-5-19;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-2,8-11,14-19,21,23H,4-7,12-13H2;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 939.24 g/mol, XLogP of 12.98, 7 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-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166573476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).