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

C43H42IrN2SSi-2 — CID 166574359

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

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine (PubChem CID 166574359) has the molecular formula C43H42IrN2SSi-2 and a molecular weight of 839.19 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine.

Molecular Properties

• Compound Name: [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
• PubChem CID: 166574359
• Molecular Formula: C43H42IrN2SSi-2
• Molecular Weight: 839.19 g/mol
• Exact Mass: 839.25
• IUPAC Name: [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
• SMILES: CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1.[Ir]
• InChI: InChI=1S/C24H16NS.C19H26NSi.Ir/c1-16-12-13-25-22(14-16)21-9-5-8-20-19-11-10-18(15-23(19)26-24(20)21)17-6-3-2-4-7-17;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h2-8,10-15H,1H3;7-10,12,14H,13H2,1-6H3;/q2*-1
• InChIKey: BYHYQRHEUWLYTN-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.19
LogP ≤ 5	11.57
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;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine?

The IUPAC name of [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine (CID 166574359) is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine.

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

The canonical SMILES for [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1.[Ir].

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

The InChIKey is BYHYQRHEUWLYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NS.C19H26NSi.Ir/c1-16-12-13-25-22(14-16)21-9-5-8-20-19-11-10-18(15-23(19)26-24(20)21)17-6-3-2-4-7-17;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h2-8,10-15H,1H3;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;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine?

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine has a molecular weight of 839.19 g/mol, XLogP of 11.57, 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;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine is sourced from PubChem (CID 166574359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).