4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C47H48IrN2SSi-2 — CID 166574339

About 4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166574339) has the molecular formula C47H48IrN2SSi-2 and a molecular weight of 893.28 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 166574339
• Molecular Formula: C47H48IrN2SSi-2
• Molecular Weight: 893.28 g/mol
• Exact Mass: 893.29
• IUPAC Name: 4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-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.[Ir].[c-]1ccc2c(sc3c(-c4ccccc4)cccc32)c1-c1cc(CC2CCCCC2)ccn1
• InChI: InChI=1S/C30H26NS.C17H22NSi.Ir/c1-3-9-21(10-4-1)19-22-17-18-31-28(20-22)27-16-8-15-26-25-14-7-13-24(29(25)32-30(26)27)23-11-5-2-6-12-23;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h2,5-8,11-15,17-18,20-21H,1,3-4,9-10,19H2;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: HSIUBJNGKGWDSY-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.28
LogP ≤ 5	12.92
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-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166574339) is 4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-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.[Ir].[c-]1ccc2c(sc3c(-c4ccccc4)cccc32)c1-c1cc(CC2CCCCC2)ccn1.

What is the InChIKey of 4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is HSIUBJNGKGWDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NS.C17H22NSi.Ir/c1-3-9-21(10-4-1)19-22-17-18-31-28(20-22)27-16-8-15-26-25-14-7-13-24(29(25)32-30(26)27)23-11-5-2-6-12-23;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h2,5-8,11-15,17-18,20-21H,1,3-4,9-10,19H2;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 893.28 g/mol, XLogP of 12.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166574339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).