2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C47H50IrN2SSi-2 — CID 166576224

About 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166576224) has the molecular formula C47H50IrN2SSi-2 and a molecular weight of 895.30 g/mol. Its IUPAC name is 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 166576224
• Molecular Formula: C47H50IrN2SSi-2
• Molecular Weight: 895.30 g/mol
• Exact Mass: 895.31
• IUPAC Name: 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)cc(-c2ccc3c(c2)sc2c(-c4cc(C(C)C(C)C)ccn4)[c-]ccc23)c1.[Ir]
• InChI: InChI=1S/C30H28NS.C17H22NSi.Ir/c1-18(2)21(5)22-11-12-31-28(16-22)27-8-6-7-26-25-10-9-23(17-29(25)32-30(26)27)24-14-19(3)13-20(4)15-24;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h6-7,9-18,21H,1-5H3;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: RWOUYZPHMKRUJE-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.30
LogP ≤ 5	13.17
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 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166576224) is 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)cc(-c2ccc3c(c2)sc2c(-c4cc(C(C)C(C)C)ccn4)[c-]ccc23)c1.[Ir].

What is the InChIKey of 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is RWOUYZPHMKRUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NS.C17H22NSi.Ir/c1-18(2)21(5)22-11-12-31-28(16-22)27-8-6-7-26-25-10-9-23(17-29(25)32-30(26)27)24-14-19(3)13-20(4)15-24;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h6-7,9-18,21H,1-5H3;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 895.30 g/mol, XLogP of 13.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166576224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).