2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole

C84H61IrN8O2-3 — CID 171438488

About 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole

2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole (PubChem CID 171438488) has the molecular formula C84H61IrN8O2-3 and a molecular weight of 1406.68 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-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-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 171438488
• Molecular Formula: C84H61IrN8O2-3
• Molecular Weight: 1406.68 g/mol
• Exact Mass: 1406.46
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
• SMILES: CC(C)c1cc(-c2ccc3c(c2)oc2ccccc23)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)cc1Cc1ccc2c(c1)n1c3c(-c4cc[c-]c(-c5ccccn5)c4)cccc3nc1n2-c1ccccc1.[Ir]
• InChI: InChI=1S/C43H33N2O2.C41H28N6.Ir/c1-25(2)34-22-28(27-20-21-31-29-12-5-9-18-38(29)46-40(31)24-27)23-35(26(3)4)41(34)45-37-17-8-7-16-36(37)44-43(45)33-15-11-14-32-30-13-6-10-19-39(30)47-42(32)33;1-44-28-45(32-14-4-2-5-15-32)27-34(44)24-29-21-22-38-39(25-29)47-40-35(30-12-10-13-31(26-30)36-19-8-9-23-42-36)18-11-20-37(40)43-41(47)46(38)33-16-6-3-7-17-33;/h5-14,16-26H,1-4H3;2-12,14,16-23,25-27H,24H2,1H3;/q-1;-2
• InChIKey: YYUGPHFQRICUPP-UHFFFAOYSA-N
• XLogP: 19.97
• TPSA: 88.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1406.68
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-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-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole (CID 171438488) is 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-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-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-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-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole is CC(C)c1cc(-c2ccc3c(c2)oc2ccccc23)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)cc1Cc1ccc2c(c1)n1c3c(-c4cc[c-]c(-c5ccccn5)c4)cccc3nc1n2-c1ccccc1.[Ir].

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?

The InChIKey is YYUGPHFQRICUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N2O2.C41H28N6.Ir/c1-25(2)34-22-28(27-20-21-31-29-12-5-9-18-38(29)46-40(31)24-27)23-35(26(3)4)41(34)45-37-17-8-7-16-36(37)44-43(45)33-15-11-14-32-30-13-6-10-19-39(30)47-42(32)33;1-44-28-45(32-14-4-2-5-15-32)27-34(44)24-29-21-22-38-39(25-29)47-40-35(30-12-10-13-31(26-30)36-19-8-9-23-42-36)18-11-20-37(40)43-41(47)46(38)33-16-6-3-7-17-33;/h5-14,16-26H,1-4H3;2-12,14,16-23,25-27H,24H2,1H3;/q-1;-2;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?

2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole has a molecular weight of 1406.68 g/mol, XLogP of 19.97, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 171438488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).