About [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
[2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate (PubChem CID 67878853) has the molecular formula C39H40N4O3
and a molecular weight of 612.77 g/mol. Its IUPAC name is [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate.
Molecular Properties
| Compound Name | [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate |
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| PubChem CID | 67878853 |
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| Molecular Formula | C39H40N4O3 |
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| Molecular Weight | 612.77 g/mol |
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| Exact Mass | 612.31 |
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| IUPAC Name | [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate |
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| SMILES | CCCc1nc2c(C)cc(-c3cn(Cc4ccccc4)cn3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1 |
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| InChI | InChI=1S/C39H40N4O3/c1-6-12-36-41-37-27(2)21-31(33-25-42(26-40-33)23-28-13-8-7-9-14-28)22-34(37)43(36)24-29-17-19-30(20-18-29)32-15-10-11-16-35(32)45-38(44)46-39(3,4)5/h7-11,13-22,25-26H,6,12,23-24H2,1-5H3 |
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| InChIKey | JEGISLJOIUQIHG-UHFFFAOYSA-N |
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| XLogP | 9.24 |
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| TPSA | 71.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 612.77 |
| LogP ≤ 5 | 9.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
The IUPAC name of [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate (CID 67878853) is [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate.
What is the SMILES notation for [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
The canonical SMILES for [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate is CCCc1nc2c(C)cc(-c3cn(Cc4ccccc4)cn3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
The InChIKey is JEGISLJOIUQIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O3/c1-6-12-36-41-37-27(2)21-31(33-25-42(26-40-33)23-28-13-8-7-9-14-28)22-34(37)43(36)24-29-17-19-30(20-18-29)32-15-10-11-16-35(32)45-38(44)46-39(3,4)5/h7-11,13-22,25-26H,6,12,23-24H2,1-5H3.
What are the key properties of [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
[2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate has a molecular weight of 612.77 g/mol, XLogP of 9.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[6-(1-benzylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 67878853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).