4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

C46H40IrN2OSi-2 — CID 162709677

About 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 162709677) has the molecular formula C46H40IrN2OSi-2 and a molecular weight of 857.14 g/mol. Its IUPAC name is 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 162709677
• Molecular Formula: C46H40IrN2OSi-2
• Molecular Weight: 857.14 g/mol
• Exact Mass: 857.26
• IUPAC Name: 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
• SMILES: Cc1c[c-]c(-c2cc(Cc3ccccc3)c([Si](C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc(Cc2ccccc2)ccn1
• InChI: InChI=1S/C24H16NO.C22H24NSi.Ir/c1-2-7-17(8-3-1)15-18-13-14-25-22(16-18)21-11-6-10-20-19-9-4-5-12-23(19)26-24(20)21;1-17-10-12-19(13-11-17)21-15-20(14-18-8-6-5-7-9-18)22(16-23-21)24(2,3)4;/h1-10,12-14,16H,15H2;5-12,15-16H,14H2,1-4H3;/q2*-1
• InChIKey: QTBZWZWEUCOATC-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.14
LogP ≤ 5	11.03
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-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 162709677) is 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is Cc1c[c-]c(-c2cc(Cc3ccccc3)c([Si](C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc(Cc2ccccc2)ccn1.

What is the InChIKey of 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is QTBZWZWEUCOATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NO.C22H24NSi.Ir/c1-2-7-17(8-3-1)15-18-13-14-25-22(16-18)21-11-6-10-20-19-9-4-5-12-23(19)26-24(20)21;1-17-10-12-19(13-11-17)21-15-20(14-18-8-6-5-7-9-18)22(16-23-21)24(2,3)4;/h1-10,12-14,16H,15H2;5-12,15-16H,14H2,1-4H3;/q2*-1;.

What are the key properties of 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 857.14 g/mol, XLogP of 11.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-benzyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 162709677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).