About 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+)
1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+) (PubChem CID 159345304) has the molecular formula C29H39N2NiO3
and a molecular weight of 522.34 g/mol. Its IUPAC name is 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+).
Molecular Properties
| Compound Name | 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+) |
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| PubChem CID | 159345304 |
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| Molecular Formula | C29H39N2NiO3 |
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| Molecular Weight | 522.34 g/mol |
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| Exact Mass | 521.23 |
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| IUPAC Name | 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+) |
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| SMILES | C=C(C)C(=O)OC.C=C(C)C(C)=O.Cc1ccc(N2C=CN(c3ccc(C)cc3)[CH-]2)cc1.[CH3-].[CH3-].[Ni+3] |
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| InChI | InChI=1S/C17H17N2.C5H8O2.C5H8O.2CH3.Ni/c1-14-3-7-16(8-4-14)18-11-12-19(13-18)17-9-5-15(2)6-10-17;1-4(2)5(6)7-3;1-4(2)5(3)6;;;/h3-13H,1-2H3;1H2,2-3H3;1H2,2-3H3;2*1H3;/q-1;;;2*-1;+3 |
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| InChIKey | LGQNGJORUMMMNV-UHFFFAOYSA-N |
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| XLogP | 7.01 |
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| TPSA | 49.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.34 |
| LogP ≤ 5 | 7.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+)?
The IUPAC name of 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+) (CID 159345304) is 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+).
What is the SMILES notation for 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+)?
The canonical SMILES for 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+) is C=C(C)C(=O)OC.C=C(C)C(C)=O.Cc1ccc(N2C=CN(c3ccc(C)cc3)[CH-]2)cc1.[CH3-].[CH3-].[Ni+3].
What is the InChIKey of 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+)?
The InChIKey is LGQNGJORUMMMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2.C5H8O2.C5H8O.2CH3.Ni/c1-14-3-7-16(8-4-14)18-11-12-19(13-18)17-9-5-15(2)6-10-17;1-4(2)5(6)7-3;1-4(2)5(3)6;;;/h3-13H,1-2H3;1H2,2-3H3;1H2,2-3H3;2*1H3;/q-1;;;2*-1;+3.
What are the key properties of 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+)?
1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+) has a molecular weight of 522.34 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylphenyl)-2H-imidazol-2-ide;carbanide;3-methylbut-3-en-2-one;methyl 2-methylprop-2-enoate;nickel(3+) is sourced from PubChem (CID 159345304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).