About dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate
dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate (PubChem CID 139075709) has the molecular formula C48H68N8Ni2O23-2
and a molecular weight of 1242.49 g/mol. Its IUPAC name is dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate.
Molecular Properties
| Compound Name | dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate |
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| PubChem CID | 139075709 |
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| Molecular Formula | C48H68N8Ni2O23-2 |
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| Molecular Weight | 1242.49 g/mol |
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| Exact Mass | 1240.31 |
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| IUPAC Name | dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate |
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| SMILES | O.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Ni].[Ni].[OH3+].[OH3+].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1 |
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| InChI | InChI=1S/4C10H8N2.2C4H4O4.2Ni.15H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*5-3(6)1-2-4(7)8;;;;;;;;;;;;;;;;;/h4*1-8H;2*1-2H,(H,5,6)(H,7,8);;;15*1H2/p-2/b;;;;2*2-1-;;;;;;;;;;;;;;;;; |
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| InChIKey | MPCSHABODCZTDO-BDMPLATJSA-L |
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| XLogP | -9.91 |
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| TPSA | 739.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 81 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1242.49 |
| LogP ≤ 5 | -9.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate?
The IUPAC name of dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate (CID 139075709) is dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate.
What is the SMILES notation for dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate?
The canonical SMILES for dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Ni].[Ni].[OH3+].[OH3+].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate?
The InChIKey is MPCSHABODCZTDO-BDMPLATJSA-L. The full InChI is InChI=1S/4C10H8N2.2C4H4O4.2Ni.15H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*5-3(6)1-2-4(7)8;;;;;;;;;;;;;;;;;/h4*1-8H;2*1-2H,(H,5,6)(H,7,8);;;15*1H2/p-2/b;;;;2*2-1-;;;;;;;;;;;;;;;;;.
What are the key properties of dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate?
dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate has a molecular weight of 1242.49 g/mol, XLogP of -9.91, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate is sourced from PubChem (CID 139075709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).