About [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
[5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron (PubChem CID 87241709) has the molecular formula C36H48FeP2-6
and a molecular weight of 598.57 g/mol. Its IUPAC name is [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron.
Molecular Properties
| Compound Name | [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron |
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| PubChem CID | 87241709 |
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| Molecular Formula | C36H48FeP2-6 |
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| Molecular Weight | 598.57 g/mol |
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| Exact Mass | 598.26 |
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| IUPAC Name | [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron |
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| SMILES | CCC(C)(C)P(C[c-]1cccc1CP(c1ccccc1C)c1ccccc1C)C(C)(C)CC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1 |
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| InChI | InChI=1S/C31H43P2.C5H5.Fe/c1-9-30(5,6)33(31(7,8)10-2)23-27-19-15-18-26(27)22-32(28-20-13-11-16-24(28)3)29-21-14-12-17-25(29)4;1-2-4-5-3-1;/h11-21H,9-10,22-23H2,1-8H3;1-5H;/q-1;-5; |
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| InChIKey | RNAQWTYEQYZIAV-UHFFFAOYSA-N |
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| XLogP | 10.42 |
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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 | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.57 |
| LogP ≤ 5 | 10.42 |
| 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 [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
The IUPAC name of [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron (CID 87241709) is [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron.
What is the SMILES notation for [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
The canonical SMILES for [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron is CCC(C)(C)P(C[c-]1cccc1CP(c1ccccc1C)c1ccccc1C)C(C)(C)CC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
The InChIKey is RNAQWTYEQYZIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43P2.C5H5.Fe/c1-9-30(5,6)33(31(7,8)10-2)23-27-19-15-18-26(27)22-32(28-20-13-11-16-24(28)3)29-21-14-12-17-25(29)4;1-2-4-5-3-1;/h11-21H,9-10,22-23H2,1-8H3;1-5H;/q-1;-5;.
What are the key properties of [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
[5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron has a molecular weight of 598.57 g/mol, XLogP of 10.42, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron is sourced from PubChem (CID 87241709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).