[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C₅₃H₅₀IrN₄OSSi-2 — CID 156671051

About [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 156671051) has the molecular formula C₅₃H₅₀IrN₄OSSi-2 and a molecular weight of 1016.41 g/mol. Its IUPAC name is [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 156671051
• Molecular Formula: C₅₃H₅₀IrN₄OSSi-2
• Molecular Weight: 1016.41 g/mol
• Exact Mass: 1016.34
• IUPAC Name: [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccc(C(C)C)c4sc5ccccc5c34)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)(C)C.[Ir]
• InChI: InChI=1S/C34H24N3OS.C19H26NSi.Ir/c1-19(2)21-17-18-28(30-24-9-4-7-14-29(24)39-32(21)30)37-27-13-6-5-12-26(27)36-33(37)25-11-8-10-22-23-16-15-20(3)35-34(23)38-31(22)25;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h4-10,12-19H,1-3H3;7-10,12,14H,13H2,1-6H3;/q2*-1;/i3D3;13D2
• InChIKey: UANRIJHNHMJEME-AQRBCKQQSA-N
• XLogP: 14.27
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.41
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 156671051) is [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccc(C(C)C)c4sc5ccccc5c34)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)(C)C.[Ir].

What is the InChIKey of [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is UANRIJHNHMJEME-AQRBCKQQSA-N. The full InChI is InChI=1S/C34H24N3OS.C19H26NSi.Ir/c1-19(2)21-17-18-28(30-24-9-4-7-14-29(24)39-32(21)30)37-27-13-6-5-12-26(27)36-33(37)25-11-8-10-22-23-16-15-20(3)35-34(23)38-31(22)25;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h4-10,12-19H,1-3H3;7-10,12,14H,13H2,1-6H3;/q2*-1;/i3D3;13D2;.

What are the key properties of [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 1016.41 g/mol, XLogP of 14.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-(4-propan-2-yldibenzothiophen-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 156671051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156671051 — identifiers, structure, computed properties (public domain)

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