About N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine
N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine (PubChem CID 4616068) has the molecular formula C36H26N8O
and a molecular weight of 586.66 g/mol. Its IUPAC name is N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine.
Molecular Properties
| Compound Name | N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine |
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| PubChem CID | 4616068 |
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| Molecular Formula | C36H26N8O |
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| Molecular Weight | 586.66 g/mol |
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| Exact Mass | 586.22 |
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| IUPAC Name | N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine |
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| SMILES | C(=N/c1ccc(Oc2ccc(/N=C/c3ccccn3)c(/N=C/c3ccccn3)c2)cc1/N=C/c1ccccn1)\c1ccccn1 |
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| InChI | InChI=1S/C36H26N8O/c1-5-17-37-27(9-1)23-41-33-15-13-31(21-35(33)43-25-29-11-3-7-19-39-29)45-32-14-16-34(42-24-28-10-2-6-18-38-28)36(22-32)44-26-30-12-4-8-20-40-30/h1-26H/b41-23+,42-24+,43-25+,44-26+ |
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| InChIKey | KWUOPGLRKXZQAR-IVWNNZSSSA-N |
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| XLogP | 8.06 |
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| TPSA | 110.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.66 |
| LogP ≤ 5 | 8.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine?
The IUPAC name of N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine (CID 4616068) is N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine.
What is the SMILES notation for N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine?
The canonical SMILES for N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine is C(=N/c1ccc(Oc2ccc(/N=C/c3ccccn3)c(/N=C/c3ccccn3)c2)cc1/N=C/c1ccccn1)\c1ccccn1.
What is the InChIKey of N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine?
The InChIKey is KWUOPGLRKXZQAR-IVWNNZSSSA-N. The full InChI is InChI=1S/C36H26N8O/c1-5-17-37-27(9-1)23-41-33-15-13-31(21-35(33)43-25-29-11-3-7-19-39-29)45-32-14-16-34(42-24-28-10-2-6-18-38-28)36(22-32)44-26-30-12-4-8-20-40-30/h1-26H/b41-23+,42-24+,43-25+,44-26+.
What are the key properties of N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine?
N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine has a molecular weight of 586.66 g/mol, XLogP of 8.06, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine is sourced from PubChem (CID 4616068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).