About cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+)
cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+) (PubChem CID 71311578) has the molecular formula C30H36FeP2
and a molecular weight of 514.41 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+).
Molecular Properties
| Compound Name | cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+) |
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| PubChem CID | 71311578 |
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| Molecular Formula | C30H36FeP2 |
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| Molecular Weight | 514.41 g/mol |
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| Exact Mass | 514.16 |
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| IUPAC Name | cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+) |
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| SMILES | CC(C)(C)P(c1cc[cH-]c1)C(C)(C)C.[Fe+2].c1ccc(P(c2ccccc2)c2cc[cH-]c2)cc1 |
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| InChI | InChI=1S/C17H14P.C13H22P.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h1-14H;7-10H,1-6H3;/q2*-1;+2 |
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| InChIKey | KVXWCDXJSYVISP-UHFFFAOYSA-N |
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| XLogP | 7.27 |
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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 | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.41 |
| LogP ≤ 5 | 7.27 |
| 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 cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+)?
The IUPAC name of cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+) (CID 71311578) is cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+).
What is the SMILES notation for cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+)?
The canonical SMILES for cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+) is CC(C)(C)P(c1cc[cH-]c1)C(C)(C)C.[Fe+2].c1ccc(P(c2ccccc2)c2cc[cH-]c2)cc1.
What is the InChIKey of cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+)?
The InChIKey is KVXWCDXJSYVISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14P.C13H22P.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h1-14H;7-10H,1-6H3;/q2*-1;+2.
What are the key properties of cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+)?
cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+) has a molecular weight of 514.41 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+) is sourced from PubChem (CID 71311578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).