About bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) (PubChem CID 139168403) has the molecular formula C94H70Er2N4O12
and a molecular weight of 1782.13 g/mol. Its IUPAC name is bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate).
Molecular Properties
| Compound Name | bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) |
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| PubChem CID | 139168403 |
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| Molecular Formula | C94H70Er2N4O12 |
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| Molecular Weight | 1782.13 g/mol |
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| Exact Mass | 1778.36 |
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| IUPAC Name | bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) |
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| SMILES | COc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.COc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Er+3].[Er+3] |
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| InChI | InChI=1S/2C17H14N2O2.4C15H12O2.2Er/c2*1-21-15-9-7-13(8-10-15)18-11-14-6-5-12-3-2-4-16(20)17(12)19-14;4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h2*2-11,20H,1H3;4*1-11,16H;;/q;;;;;;2*+3/p-6/b2*18-11+;4*14-11-;; |
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| InChIKey | RNDQNVRXELPQFZ-VDFJEICPSA-H |
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| XLogP | 15.22 |
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| TPSA | 275.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 112 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1782.13 |
| LogP ≤ 5 | 15.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?
The IUPAC name of bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) (CID 139168403) is bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate).
What is the SMILES notation for bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?
The canonical SMILES for bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) is COc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.COc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Er+3].[Er+3].
What is the InChIKey of bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?
The InChIKey is RNDQNVRXELPQFZ-VDFJEICPSA-H. The full InChI is InChI=1S/2C17H14N2O2.4C15H12O2.2Er/c2*1-21-15-9-7-13(8-10-15)18-11-14-6-5-12-3-2-4-16(20)17(12)19-14;4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h2*2-11,20H,1H3;4*1-11,16H;;/q;;;;;;2*+3/p-6/b2*18-11+;4*14-11-;;.
What are the key properties of bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?
bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) has a molecular weight of 1782.13 g/mol, XLogP of 15.22, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) is sourced from PubChem (CID 139168403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).