About [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane
[3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane (PubChem CID 11227755) has the molecular formula C39H51BrN2O2Si
and a molecular weight of 687.84 g/mol. Its IUPAC name is [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane.
Molecular Properties
| Compound Name | [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane |
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| PubChem CID | 11227755 |
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| Molecular Formula | C39H51BrN2O2Si |
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| Molecular Weight | 687.84 g/mol |
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| Exact Mass | 686.29 |
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| IUPAC Name | [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane |
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| SMILES | CCCCCCOCc1cc(Br)cc(-c2ccc(-c3ccc(-c4cc(COCCCCCC)cc([Si](C)(C)C)c4)cn3)nc2)c1 |
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| InChI | InChI=1S/C39H51BrN2O2Si/c1-6-8-10-12-18-43-28-30-20-34(24-36(40)22-30)32-14-16-38(41-26-32)39-17-15-33(27-42-39)35-21-31(23-37(25-35)45(3,4)5)29-44-19-13-11-9-7-2/h14-17,20-27H,6-13,18-19,28-29H2,1-5H3 |
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| InChIKey | NBNAPSWJIPFJSP-UHFFFAOYSA-N |
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| XLogP | 10.98 |
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| TPSA | 44.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 687.84 |
| LogP ≤ 5 | 10.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane?
The IUPAC name of [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane (CID 11227755) is [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane.
What is the SMILES notation for [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane?
The canonical SMILES for [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane is CCCCCCOCc1cc(Br)cc(-c2ccc(-c3ccc(-c4cc(COCCCCCC)cc([Si](C)(C)C)c4)cn3)nc2)c1.
What is the InChIKey of [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane?
The InChIKey is NBNAPSWJIPFJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51BrN2O2Si/c1-6-8-10-12-18-43-28-30-20-34(24-36(40)22-30)32-14-16-38(41-26-32)39-17-15-33(27-42-39)35-21-31(23-37(25-35)45(3,4)5)29-44-19-13-11-9-7-2/h14-17,20-27H,6-13,18-19,28-29H2,1-5H3.
What are the key properties of [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane?
[3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane has a molecular weight of 687.84 g/mol, XLogP of 10.98, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]-5-(hexoxymethyl)phenyl]-trimethylsilane is sourced from PubChem (CID 11227755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).