About 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide
1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide (PubChem CID 118732773) has the molecular formula C49H35Br2N5
and a molecular weight of 853.66 g/mol. Its IUPAC name is 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide.
Molecular Properties
| Compound Name | 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide |
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| PubChem CID | 118732773 |
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| Molecular Formula | C49H35Br2N5 |
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| Molecular Weight | 853.66 g/mol |
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| Exact Mass | 851.13 |
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| IUPAC Name | 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide |
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| SMILES | C(#Cc1ccc(C[n+]2cn(-c3cccc(-n4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1.[Br-].[Br-] |
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| InChI | InChI=1S/C49H35N5.2BrH/c1-3-12-38(13-4-1)22-24-40-26-30-42(31-27-40)34-51-36-53(46-18-9-7-16-44(46)51)48-20-11-21-49(50-48)54-37-52(45-17-8-10-19-47(45)54)35-43-32-28-41(29-33-43)25-23-39-14-5-2-6-15-39;;/h1-21,26-33,36-37H,34-35H2;2*1H/q+2;;/p-2 |
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| InChIKey | WAISNIZRNCXFGW-UHFFFAOYSA-L |
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| XLogP | 2.45 |
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| TPSA | 30.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 853.66 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide?
The IUPAC name of 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide (CID 118732773) is 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide.
What is the SMILES notation for 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide?
The canonical SMILES for 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide is C(#Cc1ccc(C[n+]2cn(-c3cccc(-n4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1.[Br-].[Br-].
What is the InChIKey of 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide?
The InChIKey is WAISNIZRNCXFGW-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H35N5.2BrH/c1-3-12-38(13-4-1)22-24-40-26-30-42(31-27-40)34-51-36-53(46-18-9-7-16-44(46)51)48-20-11-21-49(50-48)54-37-52(45-17-8-10-19-47(45)54)35-43-32-28-41(29-33-43)25-23-39-14-5-2-6-15-39;;/h1-21,26-33,36-37H,34-35H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide?
1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide has a molecular weight of 853.66 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium dibromide is sourced from PubChem (CID 118732773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).