4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C39H41FIrN2SSi-2 — CID 164712786

About 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 164712786) has the molecular formula C39H41FIrN2SSi-2 and a molecular weight of 810.15 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 164712786
• Molecular Formula: C39H41FIrN2SSi-2
• Molecular Weight: 810.15 g/mol
• Exact Mass: 810.24
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc(F)ccc23)c1.[Ir]
• InChI: InChI=1S/C20H15FNS.C19H26NSi.Ir/c1-12(2)13-8-9-22-18(10-13)17-5-3-4-16-15-7-6-14(21)11-19(15)23-20(16)17;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h3-4,6-12H,1-2H3;7-10,12,14H,13H2,1-6H3;/q2*-1;/i12D
• InChIKey: LUWQDANZZDJKBY-USJWNWRASA-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	810.15
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 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 164712786) is 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc(F)ccc23)c1.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is LUWQDANZZDJKBY-USJWNWRASA-N. The full InChI is InChI=1S/C20H15FNS.C19H26NSi.Ir/c1-12(2)13-8-9-22-18(10-13)17-5-3-4-16-15-7-6-14(21)11-19(15)23-20(16)17;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h3-4,6-12H,1-2H3;7-10,12,14H,13H2,1-6H3;/q2*-1;/i12D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 810.15 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 4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 164712786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).