Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole
C91H70Ir4N14OS2-8 — CID 160558062
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole
SMILESCc1c[c-]c(-n2cccn2)cc1.Cn1ccnc1-c1[c-]ccc(-c2ccccc2)c1.Cn1ccnc1-c1[c-]csc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-c1nccs1.[c-]1ccccc1-n1cc(-c2ccccc2)cn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C16H13N2.C15H11N2.C14H11N2S.C10H9N2.2C9H7N2.C9H6NO.C9H6NS.4Ir/c1-18-11-10-17-16(18)15-9-5-8-14(12-15)13-6-3-2-4-7-13;1-3-7-13(8-4-1)14-11-16-17(12-14)15-9-5-2-6-10-15;1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;1-9-3-5-10(6-4-9)12-8-2-7-11-12;2*1-2-5-9(6-3-1)11-8-4-7-10-11;2*1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h2-8,10-12H,1H3;1-9,11-12H;2-6,8-10H,1H3;2-5,7-8H,1H3;2*1-5,7-8H;2*1-4,6-7H;;;;/q8*-1;;;;
InChIKeyXREVKXPQWHQEST-UHFFFAOYSA-N
MW2208.66 g/mol
LogP20.58
Rot. Bonds11
About Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole
Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole (PubChem CID 160558062) has the molecular formula C91H70Ir4N14OS2-8 and a molecular weight of 2208.66 g/mol. Its IUPAC name is tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole.
Molecular Properties
| Compound Name | Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole |
|---|---|
| PubChem CID | 160558062 |
| Molecular Formula | C91H70Ir4N14OS2-8 |
| Molecular Weight | 2208.66 g/mol |
| Exact Mass | 2210.39 |
| IUPAC Name | tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole |
| SMILES | Cc1c[c-]c(-n2cccn2)cc1.Cn1ccnc1-c1[c-]ccc(-c2ccccc2)c1.Cn1ccnc1-c1[c-]csc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-c1nccs1.[c-]1ccccc1-n1cc(-c2ccccc2)cn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1 |
| InChI | InChI=1S/C16H13N2.C15H11N2.C14H11N2S.C10H9N2.2C9H7N2.C9H6NO.C9H6NS.4Ir/c1-18-11-10-17-16(18)15-9-5-8-14(12-15)13-6-3-2-4-7-13;1-3-7-13(8-4-1)14-11-16-17(12-14)15-9-5-2-6-10-15;1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;1-9-3-5-10(6-4-9)12-8-2-7-11-12;2*1-2-5-9(6-3-1)11-8-4-7-10-11;2*1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h2-8,10-12H,1H3;1-9,11-12H;2-6,8-10H,1H3;2-5,7-8H,1H3;2*1-5,7-8H;2*1-4,6-7H;;;;/q8*-1;;;; |
| InChIKey | XREVKXPQWHQEST-UHFFFAOYSA-N |
| XLogP | 20.58 |
| TPSA | 145.84 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 112 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2208.66 |
| LogP ≤ 5 | 20.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole?
The IUPAC name of Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole (CID 160558062) is tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole.
What is the SMILES notation for Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole?
The canonical SMILES for Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole is Cc1c[c-]c(-n2cccn2)cc1.Cn1ccnc1-c1[c-]ccc(-c2ccccc2)c1.Cn1ccnc1-c1[c-]csc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-c1nccs1.[c-]1ccccc1-n1cc(-c2ccccc2)cn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole?
The InChIKey is XREVKXPQWHQEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2.C15H11N2.C14H11N2S.C10H9N2.2C9H7N2.C9H6NO.C9H6NS.4Ir/c1-18-11-10-17-16(18)15-9-5-8-14(12-15)13-6-3-2-4-7-13;1-3-7-13(8-4-1)14-11-16-17(12-14)15-9-5-2-6-10-15;1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;1-9-3-5-10(6-4-9)12-8-2-7-11-12;2*1-2-5-9(6-3-1)11-8-4-7-10-11;2*1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h2-8,10-12H,1H3;1-9,11-12H;2-6,8-10H,1H3;2-5,7-8H,1H3;2*1-5,7-8H;2*1-4,6-7H;;;;/q8*-1;;;;.
What are the key properties of Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole?
Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole has a molecular weight of 2208.66 g/mol, XLogP of 20.58, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for Tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole is sourced from PubChem (CID 160558062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160558062 — identifiers, structure, computed properties (public domain)
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