tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide

C91H58Ir3N8O3-6 — CID 161267384

About tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide

tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide (PubChem CID 161267384) has the molecular formula C91H58Ir3N8O3-6 and a molecular weight of 1888.17 g/mol. Its IUPAC name is tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide.

Molecular Properties

• Compound Name: tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide
• PubChem CID: 161267384
• Molecular Formula: C91H58Ir3N8O3-6
• Molecular Weight: 1888.17 g/mol
• Exact Mass: 1889.36
• IUPAC Name: tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide
• SMILES: [Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2ccc3oc4ccccc4c3c2-c2ccccc2)c2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccc3oc4ccccc4c3c2-c2ccccc2)c2cccnc21.[c-]1ccccc1N1[CH-]N(c2ccc3oc4ccccc4c3c2-c2ccccc2)c2ncccc21
• InChI: InChI=1S/C31H20N2O.2C30H19N3O.3Ir/c1-3-11-22(12-4-1)30-27(19-20-29-31(30)24-15-7-10-18-28(24)34-29)33-21-32(23-13-5-2-6-14-23)25-16-8-9-17-26(25)33;1-3-10-21(11-4-1)28-24(17-18-27-29(28)23-14-7-8-16-26(23)34-27)33-20-32(22-12-5-2-6-13-22)30-25(33)15-9-19-31-30;1-3-10-21(11-4-1)28-24(17-18-27-29(28)23-14-7-8-16-26(23)34-27)33-20-32(22-12-5-2-6-13-22)25-15-9-19-31-30(25)33;;;/h1-13,15-21H;2*1-12,14-20H;;;/q3*-2
• InChIKey: XKRXIPADMCFDBY-UHFFFAOYSA-N
• XLogP: 24.17
• TPSA: 84.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.17
LogP ≤ 5	24.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide?

The IUPAC name of tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide (CID 161267384) is tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide.

What is the SMILES notation for tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide?

The canonical SMILES for tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide is [Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2ccc3oc4ccccc4c3c2-c2ccccc2)c2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccc3oc4ccccc4c3c2-c2ccccc2)c2cccnc21.[c-]1ccccc1N1[CH-]N(c2ccc3oc4ccccc4c3c2-c2ccccc2)c2ncccc21.

What is the InChIKey of tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide?

The InChIKey is XKRXIPADMCFDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2O.2C30H19N3O.3Ir/c1-3-11-22(12-4-1)30-27(19-20-29-31(30)24-15-7-10-18-28(24)34-29)33-21-32(23-13-5-2-6-14-23)25-16-8-9-17-26(25)33;1-3-10-21(11-4-1)28-24(17-18-27-29(28)23-14-7-8-16-26(23)34-27)33-20-32(22-12-5-2-6-13-22)30-25(33)15-9-19-31-30;1-3-10-21(11-4-1)28-24(17-18-27-29(28)23-14-7-8-16-26(23)34-27)33-20-32(22-12-5-2-6-13-22)25-15-9-19-31-30(25)33;;;/h1-13,15-21H;2*1-12,14-20H;;;/q3*-2;;;.

What are the key properties of tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide?

tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide has a molecular weight of 1888.17 g/mol, XLogP of 24.17, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tris(iridium);1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-benzimidazol-2-ide;1-phenyl-3-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(1-phenyldibenzofuran-2-yl)-2H-imidazo[4,5-b]pyridin-2-ide is sourced from PubChem (CID 161267384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).