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

C50H50F2IrN2OSi-2 — CID 166577702

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

4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,4-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 166577702) has the molecular formula C50H50F2IrN2OSi-2 and a molecular weight of 953.26 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,4-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,4-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 166577702
• Molecular Formula: C50H50F2IrN2OSi-2
• Molecular Weight: 953.26 g/mol
• Exact Mass: 953.33
• IUPAC Name: 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,4-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Fc1ccc(-c2ccc3c(c2)oc2c(-c4cc(CC5CC6CCC5CC6)ccn4)[c-]ccc23)cc1F.[Ir]
• InChI: InChI=1S/C32H26F2NO.C18H24NSi.Ir/c33-28-11-9-22(17-29(28)34)23-8-10-25-26-2-1-3-27(32(26)36-31(25)18-23)30-16-20(12-13-35-30)15-24-14-19-4-6-21(24)7-5-19;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h1-2,8-13,16-19,21,24H,4-7,14-15H2;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: QRQJJBZSMCMTNY-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.26
LogP ≤ 5	13.05
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-(3,4-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,4-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 166577702) is 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,4-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

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

The canonical SMILES for 4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,4-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Fc1ccc(-c2ccc3c(c2)oc2c(-c4cc(CC5CC6CCC5CC6)ccn4)[c-]ccc23)cc1F.[Ir].

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

The InChIKey is QRQJJBZSMCMTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2NO.C18H24NSi.Ir/c33-28-11-9-22(17-29(28)34)23-8-10-25-26-2-1-3-27(32(26)36-31(25)18-23)30-16-20(12-13-35-30)15-24-14-19-4-6-21(24)7-5-19;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h1-2,8-13,16-19,21,24H,4-7,14-15H2;6-9,12-14H,11H2,1-5H3;/q2*-1;.

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

4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,4-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 953.26 g/mol, XLogP of 13.05, 8 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-(3,4-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 166577702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).