4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

C48H52IrN2SSi-2 — CID 166574958

About 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166574958) has the molecular formula C48H52IrN2SSi-2 and a molecular weight of 914.36 g/mol. Its IUPAC name is 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 166574958
• Molecular Formula: C48H52IrN2SSi-2
• Molecular Weight: 914.36 g/mol
• Exact Mass: 914.36
• IUPAC Name: 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)sc2c[c-]c(-c4cc(C(C)(C)C)ccn4)cc23)c(C)c1.[2H]c1[c-]c(-c2cc(C([2H])([2H])C(C)C)c([Si](C)(C)C)cn2)cc([2H])c1[2H].[Ir]
• InChI: InChI=1S/C30H28NS.C18H24NSi.Ir/c1-18-13-19(2)29(20(3)14-18)22-7-9-24-25-15-21(8-10-27(25)32-28(24)16-22)26-17-23(11-12-31-26)30(4,5)6;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h7,9-17H,1-6H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;6D,7D,8D,11D2
• InChIKey: BWNNNCLKXMIJOA-IGWOHEERSA-N
• XLogP: 13.10
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.36
LogP ≤ 5	13.10
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 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 166574958) is 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is Cc1cc(C)c(-c2ccc3c(c2)sc2c[c-]c(-c4cc(C(C)(C)C)ccn4)cc23)c(C)c1.[2H]c1[c-]c(-c2cc(C([2H])([2H])C(C)C)c([Si](C)(C)C)cn2)cc([2H])c1[2H].[Ir].

What is the InChIKey of 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is BWNNNCLKXMIJOA-IGWOHEERSA-N. The full InChI is InChI=1S/C30H28NS.C18H24NSi.Ir/c1-18-13-19(2)29(20(3)14-18)22-7-9-24-25-15-21(8-10-27(25)32-28(24)16-22)26-17-23(11-12-31-26)30(4,5)6;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h7,9-17H,1-6H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;6D,7D,8D,11D2;.

What are the key properties of 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 914.36 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166574958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).