2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole

C₅₈H₃₈IrN₇O — CID 171438497

About 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole

2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole (PubChem CID 171438497) has the molecular formula C₅₈H₃₈IrN₇O and a molecular weight of 1041.21 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 171438497
• Molecular Formula: C₅₈H₃₈IrN₇O
• Molecular Weight: 1041.21 g/mol
• Exact Mass: 1041.28
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
• SMILES: Cn1ccnc1-c1[c-]ccc2c1oc1ccccc12.[Ir+3].[c-]1ccc(-c2cccc3c2n2c4cc(Cc5cccnc5-c5[c-]cccc5)ccc4nc2n3-c2ccccc2)cc1-c1ccccn1
• InChI: InChI=1S/C42H27N5.C16H11N2O.Ir/c1-3-12-30(13-4-1)40-33(16-11-25-44-40)26-29-22-23-37-39(27-29)47-41-35(31-14-9-15-32(28-31)36-20-7-8-24-43-36)19-10-21-38(41)46(42(47)45-37)34-17-5-2-6-18-34;1-18-10-9-17-16(18)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;/h1-12,14,16-25,27-28H,26H2;2-6,8-10H,1H3;/q-2;-1;+3
• InChIKey: HBBLNCVDNUGWRH-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 78.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.21
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole (CID 171438497) is 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole is Cn1ccnc1-c1[c-]ccc2c1oc1ccccc12.[Ir+3].[c-]1ccc(-c2cccc3c2n2c4cc(Cc5cccnc5-c5[c-]cccc5)ccc4nc2n3-c2ccccc2)cc1-c1ccccn1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?

The InChIKey is HBBLNCVDNUGWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5.C16H11N2O.Ir/c1-3-12-30(13-4-1)40-33(16-11-25-44-40)26-29-22-23-37-39(27-29)47-41-35(31-14-9-15-32(28-31)36-20-7-8-24-43-36)19-10-21-38(41)46(42(47)45-37)34-17-5-2-6-18-34;1-18-10-9-17-16(18)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;/h1-12,14,16-25,27-28H,26H2;2-6,8-10H,1H3;/q-2;-1;+3.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?

2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole has a molecular weight of 1041.21 g/mol, XLogP of 13.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 171438497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171438497 — identifiers, structure, computed properties (public domain)

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