2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C46H44IrN2OSi-2 — CID 166499078

About 2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166499078) has the molecular formula C46H44IrN2OSi-2 and a molecular weight of 861.17 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 166499078
• Molecular Formula: C46H44IrN2OSi-2
• Molecular Weight: 861.17 g/mol
• Exact Mass: 861.29
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: CCC(CC)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1C1=Nc2ccccc2C1c1ccccc1
• InChI: InChI=1S/C26H16NO.C20H28NSi.Ir/c1-2-9-17(10-3-1)24-20-12-4-6-15-22(20)27-25(24)21-14-8-13-19-18-11-5-7-16-23(18)28-26(19)21;1-6-16(7-2)13-18-14-19(17-11-9-8-10-12-17)21-15-20(18)22(3,4)5;/h1-13,15-16,24H;8-11,14-16H,6-7,13H2,1-5H3;/q2*-1
• InChIKey: WHDKQBTZTTZLRO-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 38.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.17
LogP ≤ 5	11.72
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-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 166499078) is 2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is CCC(CC)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1C1=Nc2ccccc2C1c1ccccc1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is WHDKQBTZTTZLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16NO.C20H28NSi.Ir/c1-2-9-17(10-3-1)24-20-12-4-6-15-22(20)27-25(24)21-14-8-13-19-18-11-5-7-16-23(18)28-26(19)21;1-6-16(7-2)13-18-14-19(17-11-9-8-10-12-17)21-15-20(18)22(3,4)5;/h1-13,15-16,24H;8-11,14-16H,6-7,13H2,1-5H3;/q2*-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 861.17 g/mol, XLogP of 11.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-3-phenyl-3H-indole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166499078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).