1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide

C30H24IrN4O-4 — CID 140808122

About 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide

1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide (PubChem CID 140808122) has the molecular formula C30H24IrN4O-4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide.

Molecular Properties

• Compound Name: 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide
• PubChem CID: 140808122
• Molecular Formula: C30H24IrN4O-4
• Molecular Weight: 648.77 g/mol
• Exact Mass: 649.16
• IUPAC Name: 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide
• SMILES: CN1C=CN(c2[c-]cccc2)[CH-]1.CN1[CH-]N(c2[c-]ccc3c2oc2ccccc23)c2ccccc21.[Ir]
• InChI: InChI=1S/C20H14N2O.C10H10N2.Ir/c1-21-13-22(17-10-4-3-9-16(17)21)18-11-6-8-15-14-7-2-5-12-19(14)23-20(15)18;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h2-10,12-13H,1H3;2-5,7-9H,1H3;/q2*-2
• InChIKey: ZAODCHGPXXHARK-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide?

The IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide (CID 140808122) is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide.

What is the SMILES notation for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide?

The canonical SMILES for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide is CN1C=CN(c2[c-]cccc2)[CH-]1.CN1[CH-]N(c2[c-]ccc3c2oc2ccccc23)c2ccccc21.[Ir].

What is the InChIKey of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide?

The InChIKey is ZAODCHGPXXHARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O.C10H10N2.Ir/c1-21-13-22(17-10-4-3-9-16(17)21)18-11-6-8-15-14-7-2-5-12-19(14)23-20(15)18;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h2-10,12-13H,1H3;2-5,7-9H,1H3;/q2*-2;.

What are the key properties of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide?

1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide has a molecular weight of 648.77 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide is sourced from PubChem (CID 140808122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).