[6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole

C53H51IrN3SSi-2 — CID 162776940

About [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole

[6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole (PubChem CID 162776940) has the molecular formula C53H51IrN3SSi-2 and a molecular weight of 990.43 g/mol. Its IUPAC name is [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole.

Molecular Properties

• Compound Name: [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole
• PubChem CID: 162776940
• Molecular Formula: C53H51IrN3SSi-2
• Molecular Weight: 990.43 g/mol
• Exact Mass: 990.37
• IUPAC Name: [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole
• SMILES: [2H]C([2H])([2H])c1ccc2c(c1)sc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[2H]c1[c-]c(-c2ccc([Si](C)(C)C)cn2)cc([2H])c1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C38H33N2S.C15H18NSi.Ir/c1-23(2)31-21-27(26-12-7-6-8-13-26)22-32(24(3)4)36(31)40-34-17-10-9-16-33(34)39-38(40)30-15-11-14-29-28-19-18-25(5)20-35(28)41-37(29)30;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h6-14,16-24H,1-5H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3,5D,6D
• InChIKey: RIYRLEXWKSWEJZ-UYHGDHJKSA-N
• XLogP: 14.48
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.43
LogP ≤ 5	14.48
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 [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole?

The IUPAC name of [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole (CID 162776940) is [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole.

What is the SMILES notation for [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole?

The canonical SMILES for [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole is [2H]C([2H])([2H])c1ccc2c(c1)sc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[2H]c1[c-]c(-c2ccc([Si](C)(C)C)cn2)cc([2H])c1C([2H])([2H])[2H].[Ir].

What is the InChIKey of [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole?

The InChIKey is RIYRLEXWKSWEJZ-UYHGDHJKSA-N. The full InChI is InChI=1S/C38H33N2S.C15H18NSi.Ir/c1-23(2)31-21-27(26-12-7-6-8-13-26)22-32(24(3)4)36(31)40-34-17-10-9-16-33(34)39-38(40)30-15-11-14-29-28-19-18-25(5)20-35(28)41-37(29)30;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h6-14,16-24H,1-5H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3,5D,6D;.

What are the key properties of [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole?

[6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole has a molecular weight of 990.43 g/mol, XLogP of 14.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole is sourced from PubChem (CID 162776940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).