About 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 52952035) has the molecular formula C36H30Br2N2
and a molecular weight of 650.46 g/mol. Its IUPAC name is 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide.
Molecular Properties
| Compound Name | 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide |
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| PubChem CID | 52952035 |
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| Molecular Formula | C36H30Br2N2 |
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| Molecular Weight | 650.46 g/mol |
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| Exact Mass | 648.08 |
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| IUPAC Name | 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide |
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| SMILES | [Br-].[Br-].c1ccc(-c2cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(-c6ccccc6)cc5)c4)c3)cc2)cc1 |
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| InChI | InChI=1S/C36H30N2.2BrH/c1-3-11-31(12-4-1)33-17-21-37(22-18-33)27-29-9-7-15-35(25-29)36-16-8-10-30(26-36)28-38-23-19-34(20-24-38)32-13-5-2-6-14-32;;/h1-26H,27-28H2;2*1H/q+2;;/p-2 |
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| InChIKey | KLDZZBDIKJDTON-UHFFFAOYSA-L |
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| XLogP | 1.37 |
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| TPSA | 7.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 650.46 |
| LogP ≤ 5 | 1.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide (CID 52952035) is 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1ccc(-c2cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(-c6ccccc6)cc5)c4)c3)cc2)cc1.
What is the InChIKey of 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is KLDZZBDIKJDTON-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H30N2.2BrH/c1-3-11-31(12-4-1)33-17-21-37(22-18-33)27-29-9-7-15-35(25-29)36-16-8-10-30(26-36)28-38-23-19-34(20-24-38)32-13-5-2-6-14-32;;/h1-26H,27-28H2;2*1H/q+2;;/p-2.
What are the key properties of 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 650.46 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 52952035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).