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

C46H40IrN2OSi-2 — CID 162709035

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

2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane (PubChem CID 162709035) has the molecular formula C46H40IrN2OSi-2 and a molecular weight of 857.14 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane
• PubChem CID: 162709035
• Molecular Formula: C46H40IrN2OSi-2
• Molecular Weight: 857.14 g/mol
• Exact Mass: 857.26
• IUPAC Name: 2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane
• SMILES: CC(c1ccccc1)c1ccnc(-c2[c-]cc3oc4ccccc4c3c2)c1.Cc1c[c-]c(-c2cc(-c3ccccc3)c([Si](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C25H18NO.C21H22NSi.Ir/c1-17(18-7-3-2-4-8-18)19-13-14-26-23(16-19)20-11-12-25-22(15-20)21-9-5-6-10-24(21)27-25;1-16-10-12-18(13-11-16)20-14-19(17-8-6-5-7-9-17)21(15-22-20)23(2,3)4;/h2-10,12-17H,1H3;5-12,14-15H,1-4H3;/q2*-1
• InChIKey: YNXZOVIXFFDJNB-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.14
LogP ≤ 5	11.67
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-2-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane?

The IUPAC name of 2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane (CID 162709035) is 2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane.

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

The canonical SMILES for 2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane is CC(c1ccccc1)c1ccnc(-c2[c-]cc3oc4ccccc4c3c2)c1.Cc1c[c-]c(-c2cc(-c3ccccc3)c([Si](C)(C)C)cn2)cc1.[Ir].

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

The InChIKey is YNXZOVIXFFDJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NO.C21H22NSi.Ir/c1-17(18-7-3-2-4-8-18)19-13-14-26-23(16-19)20-11-12-25-22(15-20)21-9-5-6-10-24(21)27-25;1-16-10-12-18(13-11-16)20-14-19(17-8-6-5-7-9-17)21(15-22-20)23(2,3)4;/h2-10,12-17H,1H3;5-12,14-15H,1-4H3;/q2*-1;.

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

2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane has a molecular weight of 857.14 g/mol, XLogP of 11.67, 6 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-2-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 162709035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).