About 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron
5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron (PubChem CID 162295069) has the molecular formula C32H37ClFeNOP
and a molecular weight of 573.93 g/mol. Its IUPAC name is 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron.
Molecular Properties
| Compound Name | 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron |
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| PubChem CID | 162295069 |
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| Molecular Formula | C32H37ClFeNOP |
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| Molecular Weight | 573.93 g/mol |
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| Exact Mass | 573.17 |
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| IUPAC Name | 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron |
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| SMILES | C1CCCC1.C[C@@H](/N=C1\OCc2cc(Cl)ccc21)C1CCCC1P(c1ccccc1)c1ccccc1.[Fe] |
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| InChI | InChI=1S/C27H27ClNOP.C5H10.Fe/c1-19(29-27-25-16-15-21(28)17-20(25)18-30-27)24-13-8-14-26(24)31(22-9-4-2-5-10-22)23-11-6-3-7-12-23;1-2-4-5-3-1;/h2-7,9-12,15-17,19,24,26H,8,13-14,18H2,1H3;1-5H2;/b29-27-;;/t19-,24?,26?;;/m1../s1 |
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| InChIKey | RNROBSIKOAVIIR-BPXDODBUSA-N |
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| XLogP | 8.25 |
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| TPSA | 21.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.93 |
| LogP ≤ 5 | 8.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron?
The IUPAC name of 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron (CID 162295069) is 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron.
What is the SMILES notation for 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron?
The canonical SMILES for 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron is C1CCCC1.C[C@@H](/N=C1\OCc2cc(Cl)ccc21)C1CCCC1P(c1ccccc1)c1ccccc1.[Fe].
What is the InChIKey of 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron?
The InChIKey is RNROBSIKOAVIIR-BPXDODBUSA-N. The full InChI is InChI=1S/C27H27ClNOP.C5H10.Fe/c1-19(29-27-25-16-15-21(28)17-20(25)18-30-27)24-13-8-14-26(24)31(22-9-4-2-5-10-22)23-11-6-3-7-12-23;1-2-4-5-3-1;/h2-7,9-12,15-17,19,24,26H,8,13-14,18H2,1H3;1-5H2;/b29-27-;;/t19-,24?,26?;;/m1../s1.
What are the key properties of 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron?
5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron has a molecular weight of 573.93 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron is sourced from PubChem (CID 162295069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).