About 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane
2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane (PubChem CID 140710962) has the molecular formula C71H62N8O3Si+4
and a molecular weight of 1103.42 g/mol. Its IUPAC name is 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane.
Molecular Properties
| Compound Name | 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane |
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| PubChem CID | 140710962 |
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| Molecular Formula | C71H62N8O3Si+4 |
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| Molecular Weight | 1103.42 g/mol |
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| Exact Mass | 1102.47 |
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| IUPAC Name | 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane |
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| SMILES | CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCC[n+]6ccc(-c7ccc(-c8cc(-c9ccc(-c%10cc[n+](CC[Si](O)(O)O)cc%10)cc9)nc(-c9ccccc9)n8)cc7)cc6)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1 |
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| InChI | InChI=1S/C71H62N8O3Si/c1-2-76-40-30-56(31-41-76)52-14-22-60(23-15-52)66-50-67(73-70(72-66)64-10-5-3-6-11-64)61-24-16-53(17-25-61)57-32-42-77(43-33-57)38-9-39-78-44-34-58(35-45-78)54-18-26-62(27-19-54)68-51-69(75-71(74-68)65-12-7-4-8-13-65)63-28-20-55(21-29-63)59-36-46-79(47-37-59)48-49-83(80,81)82/h3-8,10-37,40-47,50-51,80-82H,2,9,38-39,48-49H2,1H3/q+4 |
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| InChIKey | HHSZIFRCWIJAFD-UHFFFAOYSA-N |
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| XLogP | 12.11 |
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| TPSA | 127.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 83 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1103.42 |
| LogP ≤ 5 | 12.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane?
The IUPAC name of 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane (CID 140710962) is 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane.
What is the SMILES notation for 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane?
The canonical SMILES for 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane is CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCC[n+]6ccc(-c7ccc(-c8cc(-c9ccc(-c%10cc[n+](CC[Si](O)(O)O)cc%10)cc9)nc(-c9ccccc9)n8)cc7)cc6)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane?
The InChIKey is HHSZIFRCWIJAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H62N8O3Si/c1-2-76-40-30-56(31-41-76)52-14-22-60(23-15-52)66-50-67(73-70(72-66)64-10-5-3-6-11-64)61-24-16-53(17-25-61)57-32-42-77(43-33-57)38-9-39-78-44-34-58(35-45-78)54-18-26-62(27-19-54)68-51-69(75-71(74-68)65-12-7-4-8-13-65)63-28-20-55(21-29-63)59-36-46-79(47-37-59)48-49-83(80,81)82/h3-8,10-37,40-47,50-51,80-82H,2,9,38-39,48-49H2,1H3/q+4.
What are the key properties of 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane?
2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane has a molecular weight of 1103.42 g/mol, XLogP of 12.11, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethyl-trihydroxysilane is sourced from PubChem (CID 140710962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).