About [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane
[[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane (PubChem CID 15442063) has the molecular formula C29H65BS2Si6
and a molecular weight of 657.30 g/mol. Its IUPAC name is [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane.
Molecular Properties
| Compound Name | [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane |
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| PubChem CID | 15442063 |
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| Molecular Formula | C29H65BS2Si6 |
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| Molecular Weight | 657.30 g/mol |
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| Exact Mass | 656.32 |
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| IUPAC Name | [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane |
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| SMILES | CSB(SC)c1c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)cc1C([Si](C)(C)C)[Si](C)(C)C |
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| InChI | InChI=1S/C29H65BS2Si6/c1-31-30(32-2)26-24(28(35(9,10)11)36(12,13)14)21-23(27(33(3,4)5)34(6,7)8)22-25(26)29(37(15,16)17)38(18,19)20/h21-22,27-29H,1-20H3 |
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| InChIKey | KXNHMWWFMFNOCI-UHFFFAOYSA-N |
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| XLogP | 10.62 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 657.30 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane?
The IUPAC name of [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane (CID 15442063) is [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane.
What is the SMILES notation for [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane?
The canonical SMILES for [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane is CSB(SC)c1c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)cc1C([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane?
The InChIKey is KXNHMWWFMFNOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H65BS2Si6/c1-31-30(32-2)26-24(28(35(9,10)11)36(12,13)14)21-23(27(33(3,4)5)34(6,7)8)22-25(26)29(37(15,16)17)38(18,19)20/h21-22,27-29H,1-20H3.
What are the key properties of [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane?
[[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane has a molecular weight of 657.30 g/mol, XLogP of 10.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bis(methylsulfanyl)boranyl-3,5-bis[bis(trimethylsilyl)methyl]phenyl]-trimethylsilylmethyl]-trimethylsilane is sourced from PubChem (CID 15442063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).