About 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron
1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron (PubChem CID 87634571) has the molecular formula C29H35BrFeNPSi-6
and a molecular weight of 592.42 g/mol. Its IUPAC name is 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron.
Molecular Properties
| Compound Name | 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron |
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| PubChem CID | 87634571 |
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| Molecular Formula | C29H35BrFeNPSi-6 |
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| Molecular Weight | 592.42 g/mol |
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| Exact Mass | 591.08 |
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| IUPAC Name | 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron |
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| SMILES | CC([c-]1c(P(c2ccccc2)c2ccccc2)cc([Si](C)(C)C)c1Br)N(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1 |
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| InChI | InChI=1S/C24H30BrNPSi.C5H5.Fe/c1-18(26(2)3)23-21(17-22(24(23)25)28(4,5)6)27(19-13-9-7-10-14-19)20-15-11-8-12-16-20;1-2-4-5-3-1;/h7-18H,1-6H3;1-5H;/q-1;-5; |
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| InChIKey | BDGZNPHBTDOHPO-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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| TPSA | 3.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.42 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
The IUPAC name of 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron (CID 87634571) is 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron.
What is the SMILES notation for 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
The canonical SMILES for 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron is CC([c-]1c(P(c2ccccc2)c2ccccc2)cc([Si](C)(C)C)c1Br)N(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
The InChIKey is BDGZNPHBTDOHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNPSi.C5H5.Fe/c1-18(26(2)3)23-21(17-22(24(23)25)28(4,5)6)27(19-13-9-7-10-14-19)20-15-11-8-12-16-20;1-2-4-5-3-1;/h7-18H,1-6H3;1-5H;/q-1;-5;.
What are the key properties of 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron has a molecular weight of 592.42 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron is sourced from PubChem (CID 87634571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).