[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine

C42H40IrN2SSi-2 — CID 166577811

About [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine (PubChem CID 166577811) has the molecular formula C42H40IrN2SSi-2 and a molecular weight of 825.17 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine.

Molecular Properties

• Compound Name: [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine
• PubChem CID: 166577811
• Molecular Formula: C42H40IrN2SSi-2
• Molecular Weight: 825.17 g/mol
• Exact Mass: 825.23
• IUPAC Name: [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine
• SMILES: CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1cc2sc3cc(-c4ccccc4)ccc3c2cc1-c1ccccn1
• InChI: InChI=1S/C23H14NS.C19H26NSi.Ir/c1-2-6-16(7-3-1)17-9-11-19-20-14-18(21-8-4-5-13-24-21)10-12-22(20)25-23(19)15-17;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h1-9,11-15H;7-10,12,14H,13H2,1-6H3;/q2*-1
• InChIKey: YMVLURAEYIKRFI-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.17
LogP ≤ 5	11.26
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-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine?

The IUPAC name of [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine (CID 166577811) is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine.

What is the SMILES notation for [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine?

The canonical SMILES for [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1cc2sc3cc(-c4ccccc4)ccc3c2cc1-c1ccccn1.

What is the InChIKey of [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine?

The InChIKey is YMVLURAEYIKRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14NS.C19H26NSi.Ir/c1-2-6-16(7-3-1)17-9-11-19-20-14-18(21-8-4-5-13-24-21)10-12-22(20)25-23(19)15-17;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h1-9,11-15H;7-10,12,14H,13H2,1-6H3;/q2*-1;.

What are the key properties of [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine?

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine has a molecular weight of 825.17 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 166577811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).