About [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium
[bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium (PubChem CID 176550914) has the molecular formula C67H112NP2SSi3+
and a molecular weight of 1109.91 g/mol. Its IUPAC name is [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium.
Molecular Properties
| Compound Name | [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium |
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| PubChem CID | 176550914 |
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| Molecular Formula | C67H112NP2SSi3+ |
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| Molecular Weight | 1109.91 g/mol |
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| Exact Mass | 1108.73 |
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| IUPAC Name | [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium |
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| SMILES | CCCC[Si](CCCC)(CCCC)c1ccc(P(N[P+](c2ccc([Si](CCCC)(CCCC)CCCC)cc2)(c2ccccc2SC)C2CCCCC2)c2ccc([Si](CCCC)(CCCC)CCCC)cc2)cc1 |
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| InChI | InChI=1S/C67H112NP2SSi3/c1-11-20-50-72(51-21-12-2,52-22-13-3)63-44-38-59(39-45-63)69(60-40-46-64(47-41-60)73(53-23-14-4,54-24-15-5)55-25-16-6)68-70(61-34-30-29-31-35-61,66-36-32-33-37-67(66)71-10)62-42-48-65(49-43-62)74(56-26-17-7,57-27-18-8)58-28-19-9/h32-33,36-49,61,68H,11-31,34-35,50-58H2,1-10H3/q+1 |
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| InChIKey | MVNWWXUXRCPMMX-UHFFFAOYSA-N |
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| XLogP | 19.43 |
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| TPSA | 12.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 38 |
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| Heavy Atoms | 74 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1109.91 |
| LogP ≤ 5 | 19.43 |
| H-Bond Donors ≤ 5 | 1 |
| 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 [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium?
The IUPAC name of [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium (CID 176550914) is [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium.
What is the SMILES notation for [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium?
The canonical SMILES for [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium is CCCC[Si](CCCC)(CCCC)c1ccc(P(N[P+](c2ccc([Si](CCCC)(CCCC)CCCC)cc2)(c2ccccc2SC)C2CCCCC2)c2ccc([Si](CCCC)(CCCC)CCCC)cc2)cc1.
What is the InChIKey of [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium?
The InChIKey is MVNWWXUXRCPMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H112NP2SSi3/c1-11-20-50-72(51-21-12-2,52-22-13-3)63-44-38-59(39-45-63)69(60-40-46-64(47-41-60)73(53-23-14-4,54-24-15-5)55-25-16-6)68-70(61-34-30-29-31-35-61,66-36-32-33-37-67(66)71-10)62-42-48-65(49-43-62)74(56-26-17-7,57-27-18-8)58-28-19-9/h32-33,36-49,61,68H,11-31,34-35,50-58H2,1-10H3/q+1.
What are the key properties of [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium?
[bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium has a molecular weight of 1109.91 g/mol, XLogP of 19.43, 38 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-tributylsilylphenyl)phosphanylamino]-cyclohexyl-(2-methylsulfanylphenyl)-(4-tributylsilylphenyl)phosphanium is sourced from PubChem (CID 176550914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).