2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C50H48IrN2SSi-2 — CID 166573374

About 2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166573374) has the molecular formula C50H48IrN2SSi-2 and a molecular weight of 929.32 g/mol. Its IUPAC name is 2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 166573374
• Molecular Formula: C50H48IrN2SSi-2
• Molecular Weight: 929.32 g/mol
• Exact Mass: 929.29
• IUPAC Name: 2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c2sc3c(-c4cc(-c5ccccc5)ccn4)[c-]ccc3c2c1.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C33H26NS.C17H22NSi.Ir/c1-33(2,3)25-20-28(23-13-8-5-9-14-23)32-29(21-25)26-15-10-16-27(31(26)35-32)30-19-24(17-18-34-30)22-11-6-4-7-12-22;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-15,17-21H,1-3H3;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: PLYXUILZOHUWDP-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.32
LogP ≤ 5	13.76
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-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166573374) is 2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)(C)c1cc(-c2ccccc2)c2sc3c(-c4cc(-c5ccccc5)ccn4)[c-]ccc3c2c1.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].

What is the InChIKey of 2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is PLYXUILZOHUWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26NS.C17H22NSi.Ir/c1-33(2,3)25-20-28(23-13-8-5-9-14-23)32-29(21-25)26-15-10-16-27(31(26)35-32)30-19-24(17-18-34-30)22-11-6-4-7-12-22;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-15,17-21H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 929.32 g/mol, XLogP of 13.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166573374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).