About 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine
4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine (PubChem CID 121289844) has the molecular formula C76H62N8+4
and a molecular weight of 1087.39 g/mol. Its IUPAC name is 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine.
Molecular Properties
| Compound Name | 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine |
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| PubChem CID | 121289844 |
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| Molecular Formula | C76H62N8+4 |
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| Molecular Weight | 1087.39 g/mol |
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| Exact Mass | 1086.51 |
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| IUPAC Name | 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine |
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| SMILES | CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](Cc6cccc(C[n+]7ccc(-c8ccc(-c9cc(-c%10ccc(-c%11cc[n+](CC)cc%11)cc%10)nc(-c%10ccccc%10)n9)cc8)cc7)c6)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1 |
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| InChI | InChI=1S/C76H62N8/c1-3-81-42-34-61(35-43-81)57-18-26-65(27-19-57)71-51-73(79-75(77-71)69-14-7-5-8-15-69)67-30-22-59(23-31-67)63-38-46-83(47-39-63)53-55-12-11-13-56(50-55)54-84-48-40-64(41-49-84)60-24-32-68(33-25-60)74-52-72(78-76(80-74)70-16-9-6-10-17-70)66-28-20-58(21-29-66)62-36-44-82(4-2)45-37-62/h5-52H,3-4,53-54H2,1-2H3/q+4 |
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| InChIKey | GGEUWICERIDFLR-UHFFFAOYSA-N |
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| XLogP | 15.22 |
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| TPSA | 67.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 84 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1087.39 |
| LogP ≤ 5 | 15.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine (CID 121289844) is 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine is CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](Cc6cccc(C[n+]7ccc(-c8ccc(-c9cc(-c%10ccc(-c%11cc[n+](CC)cc%11)cc%10)nc(-c%10ccccc%10)n9)cc8)cc7)c6)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine?
The InChIKey is GGEUWICERIDFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H62N8/c1-3-81-42-34-61(35-43-81)57-18-26-65(27-19-57)71-51-73(79-75(77-71)69-14-7-5-8-15-69)67-30-22-59(23-31-67)63-38-46-83(47-39-63)53-55-12-11-13-56(50-55)54-84-48-40-64(41-49-84)60-24-32-68(33-25-60)74-52-72(78-76(80-74)70-16-9-6-10-17-70)66-28-20-58(21-29-66)62-36-44-82(4-2)45-37-62/h5-52H,3-4,53-54H2,1-2H3/q+4.
What are the key properties of 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine?
4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine has a molecular weight of 1087.39 g/mol, XLogP of 15.22, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-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]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 121289844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).