About 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole
1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole (PubChem CID 44563175) has the molecular formula C35H31ClN6
and a molecular weight of 571.13 g/mol. Its IUPAC name is 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole.
Molecular Properties
| Compound Name | 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole |
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| PubChem CID | 44563175 |
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| Molecular Formula | C35H31ClN6 |
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| Molecular Weight | 571.13 g/mol |
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| Exact Mass | 570.23 |
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| IUPAC Name | 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole |
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| SMILES | CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2-c2ncc(Cl)[nH]2)cc1 |
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| InChI | InChI=1S/C35H31ClN6/c1-4-9-32-40-33-22(2)18-25(35-38-28-12-7-8-13-29(28)41(35)3)19-30(33)42(32)21-23-14-16-24(17-15-23)26-10-5-6-11-27(26)34-37-20-31(36)39-34/h5-8,10-20H,4,9,21H2,1-3H3,(H,37,39) |
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| InChIKey | DVKHJTMTIXBCGR-UHFFFAOYSA-N |
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| XLogP | 8.61 |
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| TPSA | 64.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.13 |
| LogP ≤ 5 | 8.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole?
The IUPAC name of 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole (CID 44563175) is 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole.
What is the SMILES notation for 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole?
The canonical SMILES for 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2-c2ncc(Cl)[nH]2)cc1.
What is the InChIKey of 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole?
The InChIKey is DVKHJTMTIXBCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN6/c1-4-9-32-40-33-22(2)18-25(35-38-28-12-7-8-13-29(28)41(35)3)19-30(33)42(32)21-23-14-16-24(17-15-23)26-10-5-6-11-27(26)34-37-20-31(36)39-34/h5-8,10-20H,4,9,21H2,1-3H3,(H,37,39).
What are the key properties of 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole?
1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole has a molecular weight of 571.13 g/mol, XLogP of 8.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole is sourced from PubChem (CID 44563175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).