2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane

C40H36IrN2OSi-2 — CID 162708058

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

2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane (PubChem CID 162708058) has the molecular formula C40H36IrN2OSi-2 and a molecular weight of 781.04 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
• PubChem CID: 162708058
• Molecular Formula: C40H36IrN2OSi-2
• Molecular Weight: 781.04 g/mol
• Exact Mass: 781.22
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
• SMILES: CC(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C25H18NO.C15H18NSi.Ir/c1-17(18-8-3-2-4-9-18)19-14-15-26-23(16-19)22-12-7-11-21-20-10-5-6-13-24(20)27-25(21)22;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h2-11,13-17H,1H3;5-7,9-11H,1-4H3;/q2*-1
• InChIKey: NDYDGNXLWGXCCF-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.04
LogP ≤ 5	10.00
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)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane (CID 162708058) is 2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane.

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

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane is CC(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir].

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

The InChIKey is NDYDGNXLWGXCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NO.C15H18NSi.Ir/c1-17(18-8-3-2-4-9-18)19-14-15-26-23(16-19)22-12-7-11-21-20-10-5-6-13-24(20)27-25(21)22;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h2-11,13-17H,1H3;5-7,9-11H,1-4H3;/q2*-1;.

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

2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane has a molecular weight of 781.04 g/mol, XLogP of 10.00, 5 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)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane is sourced from PubChem (CID 162708058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).