About 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (PubChem CID 162667321) has the molecular formula C40H29BrN2O3
and a molecular weight of 665.59 g/mol. Its IUPAC name is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide.
Molecular Properties
| Compound Name | 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide |
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| PubChem CID | 162667321 |
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| Molecular Formula | C40H29BrN2O3 |
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| Molecular Weight | 665.59 g/mol |
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| Exact Mass | 664.14 |
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| IUPAC Name | 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide |
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| SMILES | O=C(C[n+]1cn(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc21)c1ccc(-c2ccccc2)cc1.[Br-] |
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| InChI | InChI=1S/C40H29N2O3.BrH/c43-36(30-20-18-29(19-21-30)28-10-2-1-3-11-28)26-42-27-41(34-14-6-7-15-35(34)42)23-22-33(39-24-31-12-4-8-16-37(31)44-39)40-25-32-13-5-9-17-38(32)45-40;/h1-22,24-25,27H,23,26H2;1H/q+1;/p-1 |
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| InChIKey | XUAQJEPGDMCWQI-UHFFFAOYSA-M |
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| XLogP | 6.11 |
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| TPSA | 52.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 665.59 |
| LogP ≤ 5 | 6.11 |
| 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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Frequently Asked Questions
What is the IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (CID 162667321) is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide.
What is the SMILES notation for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The canonical SMILES for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is O=C(C[n+]1cn(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc21)c1ccc(-c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The InChIKey is XUAQJEPGDMCWQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H29N2O3.BrH/c43-36(30-20-18-29(19-21-30)28-10-2-1-3-11-28)26-42-27-41(34-14-6-7-15-35(34)42)23-22-33(39-24-31-12-4-8-16-37(31)44-39)40-25-32-13-5-9-17-38(32)45-40;/h1-22,24-25,27H,23,26H2;1H/q+1;/p-1.
What are the key properties of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide has a molecular weight of 665.59 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is sourced from PubChem (CID 162667321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).