About 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (PubChem CID 162652217) has the molecular formula C41H31BrN2O3
and a molecular weight of 679.61 g/mol. Its IUPAC name is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-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]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide |
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| PubChem CID | 162652217 |
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| Molecular Formula | C41H31BrN2O3 |
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| Molecular Weight | 679.61 g/mol |
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| Exact Mass | 678.15 |
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| IUPAC Name | 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide |
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| SMILES | Cc1n(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc2[n+]1CC(=O)c1ccc(-c2ccccc2)cc1.[Br-] |
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| InChI | InChI=1S/C41H31N2O3.BrH/c1-28-42(24-23-34(40-25-32-13-5-9-17-38(32)45-40)41-26-33-14-6-10-18-39(33)46-41)35-15-7-8-16-36(35)43(28)27-37(44)31-21-19-30(20-22-31)29-11-3-2-4-12-29;/h2-23,25-26H,24,27H2,1H3;1H/q+1;/p-1 |
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| InChIKey | JJNWYDVHGPCJLM-UHFFFAOYSA-M |
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| XLogP | 6.42 |
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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 | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 679.61 |
| LogP ≤ 5 | 6.42 |
| 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]-2-methylbenzimidazol-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]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (CID 162652217) is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-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]-2-methylbenzimidazol-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]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is Cc1n(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc2[n+]1CC(=O)c1ccc(-c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The InChIKey is JJNWYDVHGPCJLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H31N2O3.BrH/c1-28-42(24-23-34(40-25-32-13-5-9-17-38(32)45-40)41-26-33-14-6-10-18-39(33)46-41)35-15-7-8-16-36(35)43(28)27-37(44)31-21-19-30(20-22-31)29-11-3-2-4-12-29;/h2-23,25-26H,24,27H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide has a molecular weight of 679.61 g/mol, XLogP of 6.42, 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]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is sourced from PubChem (CID 162652217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).