[1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

C43H43FIrN2SSi2-2 — CID 165171557

About [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

[1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (PubChem CID 165171557) has the molecular formula C43H43FIrN2SSi2-2 and a molecular weight of 888.29 g/mol. Its IUPAC name is [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 165171557
• Molecular Formula: C43H43FIrN2SSi2-2
• Molecular Weight: 888.29 g/mol
• Exact Mass: 888.24
• IUPAC Name: [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• SMILES: Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(c1ccnc(-c2[c-]ccc3c2sc2cc(F)c(-c4ccccc4)cc23)c1)[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C28H25FNSSi.C15H18NSi.Ir/c1-18(32(2,3)4)20-13-14-30-26(15-20)22-12-8-11-21-24-16-23(19-9-6-5-7-10-19)25(29)17-27(24)31-28(21)22;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h5-11,13-18H,1-4H3;5-8,10-11H,1-4H3;/q2*-1;/i18D
• InChIKey: ZACVPOVUAYRTSK-LQYAFDOVSA-N
• XLogP: 12.10
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.29
LogP ≤ 5	12.10
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 [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (CID 165171557) is [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The canonical SMILES for [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(c1ccnc(-c2[c-]ccc3c2sc2cc(F)c(-c4ccccc4)cc23)c1)[Si](C)(C)C.[Ir].

What is the InChIKey of [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The InChIKey is ZACVPOVUAYRTSK-LQYAFDOVSA-N. The full InChI is InChI=1S/C28H25FNSSi.C15H18NSi.Ir/c1-18(32(2,3)4)20-13-14-30-26(15-20)22-12-8-11-21-24-16-23(19-9-6-5-7-10-19)25(29)17-27(24)31-28(21)22;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h5-11,13-18H,1-4H3;5-8,10-11H,1-4H3;/q2*-1;/i18D;;.

What are the key properties of [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

[1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 888.29 g/mol, XLogP of 12.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 165171557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).