About acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139171903) has the molecular formula C45H46BN7NiO4
and a molecular weight of 818.41 g/mol. Its IUPAC name is acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
Molecular Properties
| Compound Name | acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide |
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| PubChem CID | 139171903 |
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| Molecular Formula | C45H46BN7NiO4 |
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| Molecular Weight | 818.41 g/mol |
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| Exact Mass | 817.31 |
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| IUPAC Name | acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide |
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| SMILES | CC#N.CCOC(=O)/C(=C(\[O-])OCC)c1ccccc1.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Ni+2] |
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| InChI | InChI=1S/C30H28BN6.C13H16O4.C2H3N.Ni/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10;1-2-3;/h4-21,31H,1-3H3;5-9,14H,3-4H2,1-2H3;1H3;/q-1;;;+2/p-1/b;12-11+;; |
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| InChIKey | PCIPIYZCARDECD-SMMBSLBLSA-M |
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| XLogP | 7.71 |
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| TPSA | 135.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 818.41 |
| LogP ≤ 5 | 7.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139171903) is acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is CC#N.CCOC(=O)/C(=C(\[O-])OCC)c1ccccc1.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Ni+2].
What is the InChIKey of acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is PCIPIYZCARDECD-SMMBSLBLSA-M. The full InChI is InChI=1S/C30H28BN6.C13H16O4.C2H3N.Ni/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10;1-2-3;/h4-21,31H,1-3H3;5-9,14H,3-4H2,1-2H3;1H3;/q-1;;;+2/p-1/b;12-11+;;.
What are the key properties of acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 818.41 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139171903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).