4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

C45H44IrN2OSi-2 — CID 166577406

About 4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (PubChem CID 166577406) has the molecular formula C45H44IrN2OSi-2 and a molecular weight of 849.16 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 166577406
• Molecular Formula: C45H44IrN2OSi-2
• Molecular Weight: 849.16 g/mol
• Exact Mass: 849.29
• IUPAC Name: 4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• SMILES: Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(CC2CCCCC2)ccn1
• InChI: InChI=1S/C30H26NO.C15H18NSi.Ir/c1-3-8-21(9-4-1)18-22-16-17-31-28(19-22)27-13-7-12-26-25-15-14-24(20-29(25)32-30(26)27)23-10-5-2-6-11-23;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h2,5-7,10-12,14-17,19-21H,1,3-4,8-9,18H2;5-8,10-11H,1-4H3;/q2*-1
• InChIKey: HCBMGVAMLXHQCD-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.16
LogP ≤ 5	11.64
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-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (CID 166577406) is 4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(CC2CCCCC2)ccn1.

What is the InChIKey of 4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The InChIKey is HCBMGVAMLXHQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NO.C15H18NSi.Ir/c1-3-8-21(9-4-1)18-22-16-17-31-28(19-22)27-13-7-12-26-25-15-14-24(20-29(25)32-30(26)27)23-10-5-2-6-11-23;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h2,5-7,10-12,14-17,19-21H,1,3-4,8-9,18H2;5-8,10-11H,1-4H3;/q2*-1;.

What are the key properties of 4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 849.16 g/mol, XLogP of 11.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166577406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).