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

C39H41FIrN2SSi-2 — CID 164713032

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

2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 164713032) has the molecular formula C39H41FIrN2SSi-2 and a molecular weight of 809.14 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 164713032
• Molecular Formula: C39H41FIrN2SSi-2
• Molecular Weight: 809.14 g/mol
• Exact Mass: 809.24
• IUPAC Name: 2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]ccc3c2sc2ccccc23)ncc1F.[Ir]
• InChI: InChI=1S/C20H15FNS.C19H26NSi.Ir/c1-12(2)16-10-18(22-11-17(16)21)15-8-5-7-14-13-6-3-4-9-19(13)23-20(14)15;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h3-7,9-12H,1-2H3;7-10,12,14H,13H2,1-6H3;/q2*-1
• InChIKey: UVZDIBLSAIHSOH-UHFFFAOYSA-N
• XLogP: 10.86
• 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	809.14
LogP ≤ 5	10.86
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 2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 164713032) is 2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

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

The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]ccc3c2sc2ccccc23)ncc1F.[Ir].

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

The InChIKey is UVZDIBLSAIHSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FNS.C19H26NSi.Ir/c1-12(2)16-10-18(22-11-17(16)21)15-8-5-7-14-13-6-3-4-9-19(13)23-20(14)15;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h3-7,9-12H,1-2H3;7-10,12,14H,13H2,1-6H3;/q2*-1;.

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

2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 809.14 g/mol, XLogP of 10.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 164713032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).