About cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron
cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron (PubChem CID 162286417) has the molecular formula C33H40FeNOP
and a molecular weight of 553.51 g/mol. Its IUPAC name is cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron.
Molecular Properties
| Compound Name | cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron |
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| PubChem CID | 162286417 |
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| Molecular Formula | C33H40FeNOP |
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| Molecular Weight | 553.51 g/mol |
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| Exact Mass | 553.22 |
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| IUPAC Name | cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron |
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| SMILES | C1CCCC1.Cc1ccc2c(c1)/C(=N/[C@H](C)C1CCCC1P(c1ccccc1)c1ccccc1)OC2.[Fe] |
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| InChI | InChI=1S/C28H30NOP.C5H10.Fe/c1-20-16-17-22-19-30-28(26(22)18-20)29-21(2)25-14-9-15-27(25)31(23-10-5-3-6-11-23)24-12-7-4-8-13-24;1-2-4-5-3-1;/h3-8,10-13,16-18,21,25,27H,9,14-15,19H2,1-2H3;1-5H2;/b29-28-;;/t21-,25?,27?;;/m1../s1 |
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| InChIKey | RBUNZNRXXZNYSA-JTOJDJDYSA-N |
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| XLogP | 7.91 |
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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 | 553.51 |
| LogP ≤ 5 | 7.91 |
| 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 cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron?
The IUPAC name of cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron (CID 162286417) is cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron.
What is the SMILES notation for cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron?
The canonical SMILES for cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron is C1CCCC1.Cc1ccc2c(c1)/C(=N/[C@H](C)C1CCCC1P(c1ccccc1)c1ccccc1)OC2.[Fe].
What is the InChIKey of cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron?
The InChIKey is RBUNZNRXXZNYSA-JTOJDJDYSA-N. The full InChI is InChI=1S/C28H30NOP.C5H10.Fe/c1-20-16-17-22-19-30-28(26(22)18-20)29-21(2)25-14-9-15-27(25)31(23-10-5-3-6-11-23)24-12-7-4-8-13-24;1-2-4-5-3-1;/h3-8,10-13,16-18,21,25,27H,9,14-15,19H2,1-2H3;1-5H2;/b29-28-;;/t21-,25?,27?;;/m1../s1.
What are the key properties of cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron?
cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron has a molecular weight of 553.51 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-6-methyl-3H-2-benzofuran-1-imine;iron is sourced from PubChem (CID 162286417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).