4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C44H42IrN2OSi-2 — CID 166578804

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

4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166578804) has the molecular formula C44H42IrN2OSi-2 and a molecular weight of 835.14 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166578804
• Molecular Formula: C44H42IrN2OSi-2
• Molecular Weight: 835.14 g/mol
• Exact Mass: 835.27
• IUPAC Name: 4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1cc(-c2ccccc2)c2c(oc3ccccc32)c1-c1cc(CC2CCCCC2)ccn1
• InChI: InChI=1S/C30H26NO.C14H16NSi.Ir/c1-3-9-21(10-4-1)19-22-17-18-31-27(20-22)25-16-15-24(23-11-5-2-6-12-23)29-26-13-7-8-14-28(26)32-30(25)29;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2,5-8,11-15,17-18,20-21H,1,3-4,9-10,19H2;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: AJBYHIJPLMWEAC-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.14
LogP ≤ 5	11.33
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-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166578804) is 4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

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

The canonical SMILES for 4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1cc(-c2ccccc2)c2c(oc3ccccc32)c1-c1cc(CC2CCCCC2)ccn1.

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

The InChIKey is AJBYHIJPLMWEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NO.C14H16NSi.Ir/c1-3-9-21(10-4-1)19-22-17-18-31-27(20-22)25-16-15-24(23-11-5-2-6-12-23)29-26-13-7-8-14-28(26)32-30(25)29;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2,5-8,11-15,17-18,20-21H,1,3-4,9-10,19H2;4-7,9-11H,1-3H3;/q2*-1;.

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

4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 835.14 g/mol, XLogP of 11.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166578804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).