About iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole (PubChem CID 58175672) has the molecular formula C41H39IrN4
and a molecular weight of 780.01 g/mol. Its IUPAC name is iridium(3+);1-methyl-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-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole |
|---|
| PubChem CID | 58175672 |
|---|
| Molecular Formula | C41H39IrN4 |
|---|
| Molecular Weight | 780.01 g/mol |
|---|
| Exact Mass | 780.28 |
|---|
| IUPAC Name | iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole |
|---|
| SMILES | CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3] |
|---|
| InChI | InChI=1S/C27H27N2.C14H12N2.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;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h5-13,15-20H,1-4H3;2-7,9-11H,1H3;/q-1;-2;+3 |
|---|
| InChIKey | WCXQLQYQULWRLR-UHFFFAOYSA-N |
|---|
| XLogP | 10.44 |
|---|
| TPSA | 24.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 780.01 |
| LogP ≤ 5 | 10.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of iridium(3+);1-methyl-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-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole (CID 58175672) is iridium(3+);1-methyl-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-methyl-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-methyl-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.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].
What is the InChIKey of iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
The InChIKey is WCXQLQYQULWRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2.C14H12N2.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;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h5-13,15-20H,1-4H3;2-7,9-11H,1H3;/q-1;-2;+3.
What are the key properties of iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole has a molecular weight of 780.01 g/mol, XLogP of 10.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole is sourced from PubChem (CID 58175672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).