About 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one (PubChem CID 57256597) has the molecular formula C47H48N6O
and a molecular weight of 712.94 g/mol. Its IUPAC name is 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one.
Molecular Properties
| Compound Name | 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one |
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| PubChem CID | 57256597 |
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| Molecular Formula | C47H48N6O |
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| Molecular Weight | 712.94 g/mol |
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| Exact Mass | 712.39 |
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| IUPAC Name | 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one |
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| SMILES | CCCCC1=NC(C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1 |
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| InChI | InChI=1S/C47H48N6O/c1-3-4-29-43-48-45(2,37-19-9-5-10-20-37)44(54)53(43)34-35-30-32-36(33-31-35)41-27-17-18-28-42(41)47(49-51-52-50-47)46(38-21-11-6-12-22-38,39-23-13-7-14-24-39)40-25-15-8-16-26-40/h6-8,11-18,21-28,30-33,37H,3-5,9-10,19-20,29,34H2,1-2H3 |
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| InChIKey | CNHIFMFDFSMRCB-UHFFFAOYSA-N |
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| XLogP | 11.64 |
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| TPSA | 82.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 712.94 |
| LogP ≤ 5 | 11.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one?
The IUPAC name of 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one (CID 57256597) is 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one.
What is the SMILES notation for 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one?
The canonical SMILES for 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one is CCCCC1=NC(C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1.
What is the InChIKey of 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one?
The InChIKey is CNHIFMFDFSMRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N6O/c1-3-4-29-43-48-45(2,37-19-9-5-10-20-37)44(54)53(43)34-35-30-32-36(33-31-35)41-27-17-18-28-42(41)47(49-51-52-50-47)46(38-21-11-6-12-22-38,39-23-13-7-14-24-39)40-25-15-8-16-26-40/h6-8,11-18,21-28,30-33,37H,3-5,9-10,19-20,29,34H2,1-2H3.
What are the key properties of 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one?
2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one has a molecular weight of 712.94 g/mol, XLogP of 11.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one is sourced from PubChem (CID 57256597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).