About bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide
bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide (PubChem CID 139056935) has the molecular formula C54H41BN9O4Tb
and a molecular weight of 1049.72 g/mol. Its IUPAC name is bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide.
Molecular Properties
| Compound Name | bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide |
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| PubChem CID | 139056935 |
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| Molecular Formula | C54H41BN9O4Tb |
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| Molecular Weight | 1049.72 g/mol |
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| Exact Mass | 1049.26 |
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| IUPAC Name | bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide |
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| SMILES | O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Tb+3].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccn4)n3)n3ccc(-c4ccccn4)n3)n2)nc1 |
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| InChI | InChI=1S/C24H19BN9.2C15H12O2.Tb/c1-4-13-26-19(7-1)22-10-16-32(29-22)25(33-17-11-23(30-33)20-8-2-5-14-27-20)34-18-12-24(31-34)21-9-3-6-15-28-21;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h1-18,25H;2*1-11,16H;/q-1;;;+3/p-2/b;2*14-11-; |
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| InChIKey | ZISGTRBVPMZXKO-JCDRVEHHSA-L |
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| XLogP | 7.67 |
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| TPSA | 172.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 69 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1049.72 |
| LogP ≤ 5 | 7.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
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 bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide?
The IUPAC name of bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide (CID 139056935) is bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide.
What is the SMILES notation for bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide?
The canonical SMILES for bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide is O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Tb+3].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccn4)n3)n3ccc(-c4ccccn4)n3)n2)nc1.
What is the InChIKey of bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide?
The InChIKey is ZISGTRBVPMZXKO-JCDRVEHHSA-L. The full InChI is InChI=1S/C24H19BN9.2C15H12O2.Tb/c1-4-13-26-19(7-1)22-10-16-32(29-22)25(33-17-11-23(30-33)20-8-2-5-14-27-20)34-18-12-24(31-34)21-9-3-6-15-28-21;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h1-18,25H;2*1-11,16H;/q-1;;;+3/p-2/b;2*14-11-;.
What are the key properties of bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide?
bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide has a molecular weight of 1049.72 g/mol, XLogP of 7.67, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+);tris(3-pyridin-2-ylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139056935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).