About cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron (PubChem CID 87088713) has the molecular formula C32H52FeP2-6
and a molecular weight of 554.56 g/mol. Its IUPAC name is cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron.
Molecular Properties
| Compound Name | cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron |
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| PubChem CID | 87088713 |
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| Molecular Formula | C32H52FeP2-6 |
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| Molecular Weight | 554.56 g/mol |
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| Exact Mass | 554.29 |
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| IUPAC Name | cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron |
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| SMILES | C[C@H]([c-]1cccc1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1 |
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| InChI | InChI=1S/C27H47P2.C5H5.Fe/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h14,19-23H,8-13,15-18H2,1-7H3;1-5H;/q-1;-5;/t21-;;/m1../s1 |
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| InChIKey | KYZUQWZWXQLRRO-GHVWMZMZSA-N |
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| XLogP | 10.72 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.56 |
| LogP ≤ 5 | 10.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron?
The IUPAC name of cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron (CID 87088713) is cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron.
What is the SMILES notation for cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron?
The canonical SMILES for cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron is C[C@H]([c-]1cccc1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron?
The InChIKey is KYZUQWZWXQLRRO-GHVWMZMZSA-N. The full InChI is InChI=1S/C27H47P2.C5H5.Fe/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h14,19-23H,8-13,15-18H2,1-7H3;1-5H;/q-1;-5;/t21-;;/m1../s1.
What are the key properties of cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron?
cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron has a molecular weight of 554.56 g/mol, XLogP of 10.72, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron is sourced from PubChem (CID 87088713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).