About tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67758450) has the molecular formula C40H42N4O3
and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.
Molecular Properties
| Compound Name | tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate |
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| PubChem CID | 67758450 |
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| Molecular Formula | C40H42N4O3 |
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| Molecular Weight | 626.80 g/mol |
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| Exact Mass | 626.33 |
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| IUPAC Name | tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate |
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| SMILES | CCCc1nc2c(C)cc(-c3cn(CCc4ccccc4)cn3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1 |
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| InChI | InChI=1S/C40H42N4O3/c1-6-12-37-42-38-28(2)23-32(34-26-43(27-41-34)22-21-29-13-8-7-9-14-29)24-35(38)44(37)25-30-17-19-31(20-18-30)33-15-10-11-16-36(33)46-39(45)47-40(3,4)5/h7-11,13-20,23-24,26-27H,6,12,21-22,25H2,1-5H3 |
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| InChIKey | AKPBBIRKPOZDAW-UHFFFAOYSA-N |
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| XLogP | 9.43 |
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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 | 10 |
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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 | 626.80 |
| LogP ≤ 5 | 9.43 |
| 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 tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The IUPAC name of tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (CID 67758450) is tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is CCCc1nc2c(C)cc(-c3cn(CCc4ccccc4)cn3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The InChIKey is AKPBBIRKPOZDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O3/c1-6-12-37-42-38-28(2)23-32(34-26-43(27-41-34)22-21-29-13-8-7-9-14-29)24-35(38)44(37)25-30-17-19-31(20-18-30)33-15-10-11-16-36(33)46-39(45)47-40(3,4)5/h7-11,13-20,23-24,26-27H,6,12,21-22,25H2,1-5H3.
What are the key properties of tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 626.80 g/mol, XLogP of 9.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[4-[[4-methyl-6-[1-(2-phenylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67758450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).