About ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane (PubChem CID 140667771) has the molecular formula C40H54N2P2Si2
and a molecular weight of 681.01 g/mol. Its IUPAC name is ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane.
Molecular Properties
| Compound Name | ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane |
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| PubChem CID | 140667771 |
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| Molecular Formula | C40H54N2P2Si2 |
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| Molecular Weight | 681.01 g/mol |
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| Exact Mass | 680.33 |
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| IUPAC Name | ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane |
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| SMILES | CC(C)(C)P(Cc1cc([Si](C)(C)C)c([Si](C)(C)C)cc1C(P)(c1ccc2ccccc2n1)c1ccc2ccccc2n1)C(C)(C)C |
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| InChI | InChI=1S/C40H54N2P2Si2/c1-38(2,3)44(39(4,5)6)27-30-25-34(45(7,8)9)35(46(10,11)12)26-31(30)40(43,36-23-21-28-17-13-15-19-32(28)41-36)37-24-22-29-18-14-16-20-33(29)42-37/h13-26H,27,43H2,1-12H3 |
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| InChIKey | JEBZBGWHVKSMQQ-UHFFFAOYSA-N |
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| XLogP | 10.62 |
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| TPSA | 25.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.01 |
| LogP ≤ 5 | 10.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'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 ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
The IUPAC name of ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane (CID 140667771) is ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane.
What is the SMILES notation for ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
The canonical SMILES for ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane is CC(C)(C)P(Cc1cc([Si](C)(C)C)c([Si](C)(C)C)cc1C(P)(c1ccc2ccccc2n1)c1ccc2ccccc2n1)C(C)(C)C.
What is the InChIKey of ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
The InChIKey is JEBZBGWHVKSMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2P2Si2/c1-38(2,3)44(39(4,5)6)27-30-25-34(45(7,8)9)35(46(10,11)12)26-31(30)40(43,36-23-21-28-17-13-15-19-32(28)41-36)37-24-22-29-18-14-16-20-33(29)42-37/h13-26H,27,43H2,1-12H3.
What are the key properties of ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane has a molecular weight of 681.01 g/mol, XLogP of 10.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[[2-[phosphanyl-di(quinolin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane is sourced from PubChem (CID 140667771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).