About carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole
carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole (PubChem CID 162302261) has the molecular formula C23H23IrN6-3
and a molecular weight of 575.70 g/mol. Its IUPAC name is carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole.
Molecular Properties
| Compound Name | carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole |
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| PubChem CID | 162302261 |
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| Molecular Formula | C23H23IrN6-3 |
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| Molecular Weight | 575.70 g/mol |
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| Exact Mass | 576.16 |
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| IUPAC Name | carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole |
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| SMILES | [C-]#[N+]c1c[c-]c(N2C=CN(C)[CH-]2)cc1.[C-]#[N+]c1ccc(N2C=CN(C)C2)cc1.[CH3-].[Ir] |
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| InChI | InChI=1S/C11H11N3.C11H9N3.CH3.Ir/c2*1-12-10-3-5-11(6-4-10)14-8-7-13(2)9-14;;/h3-8H,9H2,2H3;3-5,7-9H,2H3;1H3;/q;-2;-1; |
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| InChIKey | DCIZHVIXLAHBSL-UHFFFAOYSA-N |
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| XLogP | 5.25 |
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| TPSA | 21.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.70 |
| LogP ≤ 5 | 5.25 |
| 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 carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole?
The IUPAC name of carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole (CID 162302261) is carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole.
What is the SMILES notation for carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole?
The canonical SMILES for carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole is [C-]#[N+]c1c[c-]c(N2C=CN(C)[CH-]2)cc1.[C-]#[N+]c1ccc(N2C=CN(C)C2)cc1.[CH3-].[Ir].
What is the InChIKey of carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole?
The InChIKey is DCIZHVIXLAHBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3.C11H9N3.CH3.Ir/c2*1-12-10-3-5-11(6-4-10)14-8-7-13(2)9-14;;/h3-8H,9H2,2H3;3-5,7-9H,2H3;1H3;/q;-2;-1;.
What are the key properties of carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole?
carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole has a molecular weight of 575.70 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole is sourced from PubChem (CID 162302261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).