[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine

C47H50IrN2OSi-2 — CID 166578774

About [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine (PubChem CID 166578774) has the molecular formula C47H50IrN2OSi-2 and a molecular weight of 879.23 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine.

Molecular Properties

• Compound Name: [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
• PubChem CID: 166578774
• Molecular Formula: C47H50IrN2OSi-2
• Molecular Weight: 879.23 g/mol
• Exact Mass: 879.33
• IUPAC Name: [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
• SMILES: CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]ccc3c2oc2cccc(-c4ccccc4)c23)c1.[Ir]
• InChI: InChI=1S/C28H24NO.C19H26NSi.Ir/c1-3-19(4-2)21-16-17-29-25(18-21)23-13-8-14-24-27-22(20-10-6-5-7-11-20)12-9-15-26(27)30-28(23)24;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h5-12,14-19H,3-4H2,1-2H3;7-10,12,14H,13H2,1-6H3;/q2*-1
• InChIKey: HWGDXKMCKAJERQ-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.23
LogP ≤ 5	12.70
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-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?

The IUPAC name of [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine (CID 166578774) is [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine.

What is the SMILES notation for [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?

The canonical SMILES for [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]ccc3c2oc2cccc(-c4ccccc4)c23)c1.[Ir].

What is the InChIKey of [4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?

The InChIKey is HWGDXKMCKAJERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NO.C19H26NSi.Ir/c1-3-19(4-2)21-16-17-29-25(18-21)23-13-8-14-24-27-22(20-10-6-5-7-11-20)12-9-15-26(27)30-28(23)24;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h5-12,14-19H,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-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine has a molecular weight of 879.23 g/mol, XLogP of 12.70, 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-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine is sourced from PubChem (CID 166578774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).