[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium

C36H36FIrN3SSi-2 — CID 164712825

About [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium

[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium (PubChem CID 164712825) has the molecular formula C36H36FIrN3SSi-2 and a molecular weight of 792.13 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

• Compound Name: [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
• PubChem CID: 164712825
• Molecular Formula: C36H36FIrN3SSi-2
• Molecular Weight: 792.13 g/mol
• Exact Mass: 792.27
• IUPAC Name: [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3cc(C([2H])([2H])[2H])c(F)cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C18H12FN2S.C18H24NSi.Ir/c1-10-8-16(20-9-15(10)19)14-5-3-4-12-13-7-6-11(2)21-18(13)22-17(12)14;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h3-4,6-9H,1-2H3;7-9,11-13H,1-6H3;/q2*-1;/i1D3,2D3;3D3,13D
• InChIKey: SBZPLQBTVKAMPY-MGUVGJQGSA-N
• XLogP: 9.59
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.13
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium (CID 164712825) is [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium.

What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3cc(C([2H])([2H])[2H])c(F)cn3)[c-]ccc12.[Ir].

What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

The InChIKey is SBZPLQBTVKAMPY-MGUVGJQGSA-N. The full InChI is InChI=1S/C18H12FN2S.C18H24NSi.Ir/c1-10-8-16(20-9-15(10)19)14-5-3-4-12-13-7-6-11(2)21-18(13)22-17(12)14;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h3-4,6-9H,1-2H3;7-9,11-13H,1-6H3;/q2*-1;/i1D3,2D3;3D3,13D;.

What are the key properties of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium has a molecular weight of 792.13 g/mol, XLogP of 9.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 164712825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).