About dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine
dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine (PubChem CID 139178778) has the molecular formula C54H48Cu2N6O8S2
and a molecular weight of 1100.24 g/mol. Its IUPAC name is dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine.
Molecular Properties
| Compound Name | dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine |
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| PubChem CID | 139178778 |
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| Molecular Formula | C54H48Cu2N6O8S2 |
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| Molecular Weight | 1100.24 g/mol |
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| Exact Mass | 1098.16 |
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| IUPAC Name | dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine |
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| SMILES | CCOc1cccc(/C=N/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1[O-].CCOc1cccc(/C=N/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1[O-].[Cu+2].[Cu+2].c1cc(-c2ccncc2)ccn1 |
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| InChI | InChI=1S/2C22H21N2O4S.C10H8N2.2Cu/c2*1-3-28-21-10-6-7-17(22(21)25)15-23-19-8-4-5-9-20(19)24-29(26,27)18-13-11-16(2)12-14-18;1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h2*4-15H,3H2,1-2H3,(H,23,25);1-8H;;/q2*-1;;2*+2/p-2 |
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| InChIKey | ZKMUSOLWXNFWJF-UHFFFAOYSA-L |
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| XLogP | 11.36 |
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| TPSA | 211.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1100.24 |
| LogP ≤ 5 | 11.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine?
The IUPAC name of dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine (CID 139178778) is dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine.
What is the SMILES notation for dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine?
The canonical SMILES for dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine is CCOc1cccc(/C=N/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1[O-].CCOc1cccc(/C=N/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1[O-].[Cu+2].[Cu+2].c1cc(-c2ccncc2)ccn1.
What is the InChIKey of dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine?
The InChIKey is ZKMUSOLWXNFWJF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H21N2O4S.C10H8N2.2Cu/c2*1-3-28-21-10-6-7-17(22(21)25)15-23-19-8-4-5-9-20(19)24-29(26,27)18-13-11-16(2)12-14-18;1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h2*4-15H,3H2,1-2H3,(H,23,25);1-8H;;/q2*-1;;2*+2/p-2.
What are the key properties of dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine?
dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine has a molecular weight of 1100.24 g/mol, XLogP of 11.36, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139178778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).