[6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine

C40H42IrN2SSi-2 — CID 155608738

About [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine

[6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine (PubChem CID 155608738) has the molecular formula C40H42IrN2SSi-2 and a molecular weight of 803.16 g/mol. Its IUPAC name is [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine.

Molecular Properties

• Compound Name: [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine
• PubChem CID: 155608738
• Molecular Formula: C40H42IrN2SSi-2
• Molecular Weight: 803.16 g/mol
• Exact Mass: 803.25
• IUPAC Name: [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine
• SMILES: CC(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc2c(c1)sc1c(-c3cc(C4CCCCC4)ccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C26H28NSSi.C14H14N.Ir/c1-29(2,3)20-12-13-21-22-10-7-11-23(26(22)28-25(21)17-20)24-16-19(14-15-27-24)18-8-5-4-6-9-18;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;/h7,10,12-18H,4-6,8-9H2,1-3H3;3-6,8-11H,1-2H3;/q2*-1
• InChIKey: UTBDGAGCMORBEL-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.16
LogP ≤ 5	11.18
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 [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine?

The IUPAC name of [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine (CID 155608738) is [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine.

What is the SMILES notation for [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine?

The canonical SMILES for [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine is CC(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc2c(c1)sc1c(-c3cc(C4CCCCC4)ccn3)[c-]ccc12.[Ir].

What is the InChIKey of [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine?

The InChIKey is UTBDGAGCMORBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28NSSi.C14H14N.Ir/c1-29(2,3)20-12-13-21-22-10-7-11-23(26(22)28-25(21)17-20)24-16-19(14-15-27-24)18-8-5-4-6-9-18;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;/h7,10,12-18H,4-6,8-9H2,1-3H3;3-6,8-11H,1-2H3;/q2*-1;.

What are the key properties of [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine?

[6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine has a molecular weight of 803.16 g/mol, XLogP of 11.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-cyclohexyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine is sourced from PubChem (CID 155608738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).