4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C53H56IrN2SSi-2 — CID 166578322

About 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166578322) has the molecular formula C53H56IrN2SSi-2 and a molecular weight of 973.41 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 166578322
• Molecular Formula: C53H56IrN2SSi-2
• Molecular Weight: 973.41 g/mol
• Exact Mass: 973.36
• IUPAC Name: 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir].[c-]1ccc2c(sc3cccc(-c4ccccc4)c32)c1-c1cc(CC2CC3CCC2CC3)ccn1
• InChI: InChI=1S/C32H28NS.C21H28NSi.Ir/c1-2-6-24(7-3-1)26-8-5-11-30-31(26)28-10-4-9-27(32(28)34-30)29-20-22(16-17-33-29)19-25-18-21-12-14-23(25)15-13-21;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h1-8,10-11,16-17,20-21,23,25H,12-15,18-19H2;5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;/q2*-1
• InChIKey: FVTUZFXQMVZJTC-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.41
LogP ≤ 5	14.17
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-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 166578322) is 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir].[c-]1ccc2c(sc3cccc(-c4ccccc4)c32)c1-c1cc(CC2CC3CCC2CC3)ccn1.

What is the InChIKey of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is FVTUZFXQMVZJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28NS.C21H28NSi.Ir/c1-2-6-24(7-3-1)26-8-5-11-30-31(26)28-10-4-9-27(32(28)34-30)29-20-22(16-17-33-29)19-25-18-21-12-14-23(25)15-13-21;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h1-8,10-11,16-17,20-21,23,25H,12-15,18-19H2;5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;/q2*-1;.

What are the key properties of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 973.41 g/mol, XLogP of 14.17, 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-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166578322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).