2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C47H50IrN2OSi-2 — CID 166575619

About 2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166575619) has the molecular formula C47H50IrN2OSi-2 and a molecular weight of 879.23 g/mol. Its IUPAC name is 2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 166575619
• Molecular Formula: C47H50IrN2OSi-2
• Molecular Weight: 879.23 g/mol
• Exact Mass: 879.33
• IUPAC Name: 2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4cc(C)cc(C)c4)ccc23)c1.[Ir]
• InChI: InChI=1S/C30H28NO.C17H22NSi.Ir/c1-5-21(6-2)23-12-13-31-28(17-23)27-9-7-8-26-25-11-10-22(18-29(25)32-30(26)27)24-15-19(3)14-20(4)16-24;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h7-8,10-18,21H,5-6H2,1-4H3;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: NQPVBNVYNADPDV-UHFFFAOYSA-N
• XLogP: 12.85
• 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	12.85
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-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166575619) is 2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4cc(C)cc(C)c4)ccc23)c1.[Ir].

What is the InChIKey of 2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is NQPVBNVYNADPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NO.C17H22NSi.Ir/c1-5-21(6-2)23-12-13-31-28(17-23)27-9-7-8-26-25-11-10-22(18-29(25)32-30(26)27)24-15-19(3)14-20(4)16-24;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h7-8,10-18,21H,5-6H2,1-4H3;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 879.23 g/mol, XLogP of 12.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166575619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).