About trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 59128680) has the molecular formula C41H40N4OSSi
and a molecular weight of 664.95 g/mol. Its IUPAC name is trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.
Molecular Properties
| Compound Name | trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane |
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| PubChem CID | 59128680 |
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| Molecular Formula | C41H40N4OSSi |
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| Molecular Weight | 664.95 g/mol |
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| Exact Mass | 664.27 |
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| IUPAC Name | trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane |
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| SMILES | C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21 |
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| InChI | InChI=1S/C41H40N4OSSi/c1-48(2,3)25-24-46-31-44-30-39(38-26-37(28-42-40(38)44)47-36-22-14-7-15-23-36)32-27-43-45(29-32)41(33-16-8-4-9-17-33,34-18-10-5-11-19-34)35-20-12-6-13-21-35/h4-23,26-30H,24-25,31H2,1-3H3 |
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| InChIKey | QRTOKXINFCSKGC-UHFFFAOYSA-N |
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| XLogP | 10.20 |
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| TPSA | 44.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 664.95 |
| LogP ≤ 5 | 10.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The IUPAC name of trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 59128680) is trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.
What is the SMILES notation for trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The canonical SMILES for trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21.
What is the InChIKey of trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The InChIKey is QRTOKXINFCSKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4OSSi/c1-48(2,3)25-24-46-31-44-30-39(38-26-37(28-42-40(38)44)47-36-22-14-7-15-23-36)32-27-43-45(29-32)41(33-16-8-4-9-17-33,34-18-10-5-11-19-34)35-20-12-6-13-21-35/h4-23,26-30H,24-25,31H2,1-3H3.
What are the key properties of trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 664.95 g/mol, XLogP of 10.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 59128680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).