About octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide
octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide (PubChem CID 158271703) has the molecular formula C188H132Ir8N24O4-24
and a molecular weight of 4329.02 g/mol. Its IUPAC name is octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide.
Molecular Properties
| Compound Name | octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide |
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| PubChem CID | 158271703 |
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| Molecular Formula | C188H132Ir8N24O4-24 |
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| Molecular Weight | 4329.02 g/mol |
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| Exact Mass | 4332.80 |
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| IUPAC Name | octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide |
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| SMILES | COC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
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| InChI | InChI=1S/2C13H10NO2.14C11H8N.8CN.8Ir/c2*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;14*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8*1-2;;;;;;;;/h2*2-5,7-9H,1H3;14*1-6,8-9H;;;;;;;;;;;;;;;;/q24*-1;;;;;;;; |
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| InChIKey | UZMGUVATIBXNCC-UHFFFAOYSA-N |
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| XLogP | 41.10 |
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| TPSA | 449.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 28 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 224 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 4329.02 |
| LogP ≤ 5 | 41.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
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 octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide?
The IUPAC name of octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide (CID 158271703) is octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide.
What is the SMILES notation for octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide?
The canonical SMILES for octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide is COC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide?
The InChIKey is UZMGUVATIBXNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10NO2.14C11H8N.8CN.8Ir/c2*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;14*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8*1-2;;;;;;;;/h2*2-5,7-9H,1H3;14*1-6,8-9H;;;;;;;;;;;;;;;;/q24*-1;;;;;;;;.
What are the key properties of octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide?
octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide has a molecular weight of 4329.02 g/mol, XLogP of 41.10, 18 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);tetradecakis(2-phenylpyridine);octacyanide is sourced from PubChem (CID 158271703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).