About 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 67942920) has the molecular formula C44H38BrN7
and a molecular weight of 744.74 g/mol. Its IUPAC name is 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.
Molecular Properties
| Compound Name | 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine |
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| PubChem CID | 67942920 |
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| Molecular Formula | C44H38BrN7 |
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| Molecular Weight | 744.74 g/mol |
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| Exact Mass | 743.24 |
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| IUPAC Name | 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine |
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| SMILES | CCCCc1nc2nc(C)c(Br)cc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C44H38BrN7/c1-3-4-24-41-47-42-40(29-39(45)31(2)46-42)51(41)30-32-25-27-33(28-26-32)37-22-14-15-23-38(37)43-48-49-50-52(43)44(34-16-8-5-9-17-34,35-18-10-6-11-19-35)36-20-12-7-13-21-36/h5-23,25-29H,3-4,24,30H2,1-2H3 |
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| InChIKey | ZQOQGOCGLHNVDS-UHFFFAOYSA-N |
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| XLogP | 10.05 |
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| TPSA | 74.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 744.74 |
| LogP ≤ 5 | 10.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 67942920) is 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is CCCCc1nc2nc(C)c(Br)cc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is ZQOQGOCGLHNVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38BrN7/c1-3-4-24-41-47-42-40(29-39(45)31(2)46-42)51(41)30-32-25-27-33(28-26-32)37-22-14-15-23-38(37)43-48-49-50-52(43)44(34-16-8-5-9-17-34,35-18-10-6-11-19-35)36-20-12-7-13-21-36/h5-23,25-29H,3-4,24,30H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 744.74 g/mol, XLogP of 10.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 67942920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).