About 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol
2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol (PubChem CID 135971383) has the molecular formula C40H28N6O2
and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol.
Molecular Properties
| Compound Name | 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol |
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| PubChem CID | 135971383 |
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| Molecular Formula | C40H28N6O2 |
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| Molecular Weight | 624.70 g/mol |
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| Exact Mass | 624.23 |
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| IUPAC Name | 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol |
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| SMILES | Oc1ccccc1/C=N/c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(/N=C/c7ccccc7O)cc6)nc5c4)ccc3[nH]2)cc1 |
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| InChI | InChI=1S/C40H28N6O2/c47-37-7-3-1-5-29(37)23-41-31-15-9-25(10-16-31)39-43-33-19-13-27(21-35(33)45-39)28-14-20-34-36(22-28)46-40(44-34)26-11-17-32(18-12-26)42-24-30-6-2-4-8-38(30)48/h1-24,47-48H,(H,43,45)(H,44,46)/b41-23+,42-24+ |
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| InChIKey | GAZHIWSZFDXVDK-WAJJMWJGSA-N |
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| XLogP | 9.35 |
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| TPSA | 122.54 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 624.70 |
| LogP ≤ 5 | 9.35 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol?
The IUPAC name of 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol (CID 135971383) is 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol?
The canonical SMILES for 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol is Oc1ccccc1/C=N/c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(/N=C/c7ccccc7O)cc6)nc5c4)ccc3[nH]2)cc1.
What is the InChIKey of 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol?
The InChIKey is GAZHIWSZFDXVDK-WAJJMWJGSA-N. The full InChI is InChI=1S/C40H28N6O2/c47-37-7-3-1-5-29(37)23-41-31-15-9-25(10-16-31)39-43-33-19-13-27(21-35(33)45-39)28-14-20-34-36(22-28)46-40(44-34)26-11-17-32(18-12-26)42-24-30-6-2-4-8-38(30)48/h1-24,47-48H,(H,43,45)(H,44,46)/b41-23+,42-24+.
What are the key properties of 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol?
2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol has a molecular weight of 624.70 g/mol, XLogP of 9.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol is sourced from PubChem (CID 135971383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).