About acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate
acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate (PubChem CID 139173478) has the molecular formula C38H33Cl2N7O3Ru
and a molecular weight of 807.70 g/mol. Its IUPAC name is acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate.
Molecular Properties
| Compound Name | acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate |
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| PubChem CID | 139173478 |
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| Molecular Formula | C38H33Cl2N7O3Ru |
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| Molecular Weight | 807.70 g/mol |
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| Exact Mass | 807.11 |
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| IUPAC Name | acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate |
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| SMILES | CC#N.COc1cccc(-c2cccc(OC)n2)n1.O.[Cl-].[Cl-].[Ru+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12 |
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| InChI | InChI=1S/C12H12N2O2.2C12H8N2.C2H3N.2ClH.H2O.Ru/c1-15-11-7-3-5-9(13-11)10-6-4-8-12(14-10)16-2;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-3;;;;/h3-8H,1-2H3;2*1-8H;1H3;2*1H;1H2;/q;;;;;;;+2/p-2 |
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| InChIKey | NRXLFTLNKAPUGM-UHFFFAOYSA-L |
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| XLogP | 1.44 |
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| TPSA | 151.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 807.70 |
| LogP ≤ 5 | 1.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate?
The IUPAC name of acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate (CID 139173478) is acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate.
What is the SMILES notation for acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate?
The canonical SMILES for acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate is CC#N.COc1cccc(-c2cccc(OC)n2)n1.O.[Cl-].[Cl-].[Ru+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate?
The InChIKey is NRXLFTLNKAPUGM-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H12N2O2.2C12H8N2.C2H3N.2ClH.H2O.Ru/c1-15-11-7-3-5-9(13-11)10-6-4-8-12(14-10)16-2;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-3;;;;/h3-8H,1-2H3;2*1-8H;1H3;2*1H;1H2;/q;;;;;;;+2/p-2.
What are the key properties of acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate?
acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate has a molecular weight of 807.70 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-methoxy-6-(6-methoxy-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(2+);dichloride;hydrate is sourced from PubChem (CID 139173478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).