About tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate
tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate (PubChem CID 139173154) has the molecular formula C34H36Cu4Dy2N18O30
and a molecular weight of 1755.94 g/mol. Its IUPAC name is tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate.
Molecular Properties
| Compound Name | tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate |
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| PubChem CID | 139173154 |
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| Molecular Formula | C34H36Cu4Dy2N18O30 |
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| Molecular Weight | 1755.94 g/mol |
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| Exact Mass | 1755.76 |
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| IUPAC Name | tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate |
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| SMILES | CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Dy+3].[Dy+3].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[OH-].[OH-] |
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| InChI | InChI=1S/2C11H8N2O2.6C2H3N.4Cu.2Dy.8NO3.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;6*1-2-3;;;;;;;8*2-1(3)4;;/h2*1-8H;6*1H3;;;;;;;;;;;;;;;2*1H2/q2*-2;;;;;;;4*+2;2*+3;8*-1;;/p-2 |
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| InChIKey | RUQOMTJDPOOIQJ-UHFFFAOYSA-L |
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| XLogP | -0.30 |
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| TPSA | 876.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 40 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 88 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1755.94 |
| LogP ≤ 5 | -0.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 40 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate?
The IUPAC name of tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate (CID 139173154) is tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate.
What is the SMILES notation for tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate?
The canonical SMILES for tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Dy+3].[Dy+3].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[OH-].[OH-].
What is the InChIKey of tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate?
The InChIKey is RUQOMTJDPOOIQJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H8N2O2.6C2H3N.4Cu.2Dy.8NO3.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;6*1-2-3;;;;;;;8*2-1(3)4;;/h2*1-8H;6*1H3;;;;;;;;;;;;;;;2*1H2/q2*-2;;;;;;;4*+2;2*+3;8*-1;;/p-2.
What are the key properties of tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate?
tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate has a molecular weight of 1755.94 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;hexakis(acetonitrile);bis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));dihydroxide;octanitrate is sourced from PubChem (CID 139173154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).