2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide

C47H36IrN5O-5 — CID 155607516

About 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide

2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide (PubChem CID 155607516) has the molecular formula C47H36IrN5O-5 and a molecular weight of 879.06 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
• PubChem CID: 155607516
• Molecular Formula: C47H36IrN5O-5
• Molecular Weight: 879.06 g/mol
• Exact Mass: 879.26
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
• SMILES: [Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3ccccc32)c2ccccc21
• InChI: InChI=1S/C30H26N4.C17H10NO.Ir/c1-3-13-25(14-4-1)33-23-31(27-17-7-9-19-29(27)33)21-11-12-22-32-24-34(26-15-5-2-6-16-26)30-20-10-8-18-28(30)32;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h1-10,13,15,17-20,23-24H,11-12,21-22H2;1-7,9-11H;/q-4;-1
• InChIKey: CZRDNHYQNHHYFL-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 38.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.06
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide (CID 155607516) is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide is [Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3ccccc32)c2ccccc21.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide?

The InChIKey is CZRDNHYQNHHYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4.C17H10NO.Ir/c1-3-13-25(14-4-1)33-23-31(27-17-7-9-19-29(27)33)21-11-12-22-32-24-34(26-15-5-2-6-16-26)30-20-10-8-18-28(30)32;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h1-10,13,15,17-20,23-24H,11-12,21-22H2;1-7,9-11H;/q-4;-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide?

2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide has a molecular weight of 879.06 g/mol, XLogP of 11.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide is sourced from PubChem (CID 155607516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).