About [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane
[2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane (PubChem CID 87659208) has the molecular formula C58H72P2
and a molecular weight of 831.16 g/mol. Its IUPAC name is [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane.
Molecular Properties
| Compound Name | [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane |
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| PubChem CID | 87659208 |
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| Molecular Formula | C58H72P2 |
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| Molecular Weight | 831.16 g/mol |
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| Exact Mass | 830.51 |
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| IUPAC Name | [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane |
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| SMILES | CCC(C)(C(c1ccccc1)P(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)C(c1ccccc1)P(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C58H72P2/c1-15-58(14,52(42-22-18-16-19-23-42)59(48-34-26-44(27-35-48)54(2,3)4)49-36-28-45(29-37-49)55(5,6)7)53(43-24-20-17-21-25-43)60(50-38-30-46(31-39-50)56(8,9)10)51-40-32-47(33-41-51)57(11,12)13/h16-41,52-53H,15H2,1-14H3 |
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| InChIKey | PBLDQLKEQLZOOG-UHFFFAOYSA-N |
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| XLogP | 15.34 |
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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 | 11 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 831.16 |
| LogP ≤ 5 | 15.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane?
The IUPAC name of [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane (CID 87659208) is [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane.
What is the SMILES notation for [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane?
The canonical SMILES for [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane is CCC(C)(C(c1ccccc1)P(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)C(c1ccccc1)P(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane?
The InChIKey is PBLDQLKEQLZOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72P2/c1-15-58(14,52(42-22-18-16-19-23-42)59(48-34-26-44(27-35-48)54(2,3)4)49-36-28-45(29-37-49)55(5,6)7)53(43-24-20-17-21-25-43)60(50-38-30-46(31-39-50)56(8,9)10)51-40-32-47(33-41-51)57(11,12)13/h16-41,52-53H,15H2,1-14H3.
What are the key properties of [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane?
[2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane has a molecular weight of 831.16 g/mol, XLogP of 15.34, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(4-tert-butylphenyl)phosphanyl-phenylmethyl]-2-methyl-1-phenylbutyl]-bis(4-tert-butylphenyl)phosphane is sourced from PubChem (CID 87659208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).