About iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole (PubChem CID 58175634) has the molecular formula C46H41IrN4
and a molecular weight of 842.08 g/mol. Its IUPAC name is iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole.
Molecular Properties
| Compound Name | iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole |
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| PubChem CID | 58175634 |
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| Molecular Formula | C46H41IrN4 |
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| Molecular Weight | 842.08 g/mol |
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| Exact Mass | 842.30 |
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| IUPAC Name | iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole |
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| SMILES | CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21 |
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| InChI | InChI=1S/C27H27N2.C19H14N2.Ir/c1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;/h5-13,15-20H,1-4H3;1-11,13-15H;/q-1;-2;+3 |
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| InChIKey | KUKPNBKRRBMROO-UHFFFAOYSA-N |
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| XLogP | 12.15 |
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| TPSA | 24.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 842.08 |
| LogP ≤ 5 | 12.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
The IUPAC name of iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole (CID 58175634) is iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole.
What is the SMILES notation for iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
The canonical SMILES for iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.
What is the InChIKey of iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
The InChIKey is KUKPNBKRRBMROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2.C19H14N2.Ir/c1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;/h5-13,15-20H,1-4H3;1-11,13-15H;/q-1;-2;+3.
What are the key properties of iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole has a molecular weight of 842.08 g/mol, XLogP of 12.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole is sourced from PubChem (CID 58175634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).