4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C51H50IrN2SSi-2 — CID 169039315

About 4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 169039315) has the molecular formula C51H50IrN2SSi-2 and a molecular weight of 943.34 g/mol. Its IUPAC name is 4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 169039315
• Molecular Formula: C51H50IrN2SSi-2
• Molecular Weight: 943.34 g/mol
• Exact Mass: 943.31
• IUPAC Name: 4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-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.[Ir].[c-]1ccc2c(sc3cccc(-c4cccc5ccccc45)c32)c1-c1cc(C2CCCCC2)ccn1
• InChI: InChI=1S/C33H26NS.C18H24NSi.Ir/c1-2-9-22(10-3-1)24-19-20-34-30(21-24)28-16-7-17-29-32-27(15-8-18-31(32)35-33(28)29)26-14-6-12-23-11-4-5-13-25(23)26;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h4-8,11-15,17-22H,1-3,9-10H2;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: TZFHTPKQGBMUAS-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.34
LogP ≤ 5	14.07
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-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 169039315) is 4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for 4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for 4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-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.[Ir].[c-]1ccc2c(sc3cccc(-c4cccc5ccccc45)c32)c1-c1cc(C2CCCCC2)ccn1.

What is the InChIKey of 4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is TZFHTPKQGBMUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26NS.C18H24NSi.Ir/c1-2-9-22(10-3-1)24-19-20-34-30(21-24)28-16-7-17-29-32-27(15-8-18-31(32)35-33(28)29)26-14-6-12-23-11-4-5-13-25(23)26;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h4-8,11-15,17-22H,1-3,9-10H2;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of 4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 943.34 g/mol, XLogP of 14.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-2-(9-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 169039315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).