[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine

C47H50IrN2SSi-2 — CID 166574644

About [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine (PubChem CID 166574644) has the molecular formula C47H50IrN2SSi-2 and a molecular weight of 895.30 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine.

Molecular Properties

• Compound Name: [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine
• PubChem CID: 166574644
• Molecular Formula: C47H50IrN2SSi-2
• Molecular Weight: 895.30 g/mol
• Exact Mass: 895.31
• IUPAC Name: [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine
• SMILES: CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]cc3sc4ccc(-c5ccccc5)cc4c3c2)c1.[Ir]
• InChI: InChI=1S/C28H24NS.C19H26NSi.Ir/c1-3-19(4-2)22-14-15-29-26(18-22)23-11-13-28-25(17-23)24-16-21(10-12-27(24)30-28)20-8-6-5-7-9-20;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h5-10,12-19H,3-4H2,1-2H3;7-10,12,14H,13H2,1-6H3;/q2*-1
• InChIKey: UGZZVWMLIPOLJM-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• 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 [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine?

The IUPAC name of [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine (CID 166574644) is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine.

What is the SMILES notation for [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine?

The canonical SMILES for [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]cc3sc4ccc(-c5ccccc5)cc4c3c2)c1.[Ir].

What is the InChIKey of [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine?

The InChIKey is UGZZVWMLIPOLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NS.C19H26NSi.Ir/c1-3-19(4-2)22-14-15-29-26(18-22)23-11-13-28-25(17-23)24-16-21(10-12-27(24)30-28)20-8-6-5-7-9-20;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h5-10,12-19H,3-4H2,1-2H3;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-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine?

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine has a molecular weight of 895.30 g/mol, XLogP of 13.17, 8 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-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 166574644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).