About 2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine
2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 19759434) has the molecular formula C41H34ClN7S
and a molecular weight of 692.29 g/mol. Its IUPAC name is 2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine.
Molecular Properties
| Compound Name | 2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine |
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| PubChem CID | 19759434 |
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| Molecular Formula | C41H34ClN7S |
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| Molecular Weight | 692.29 g/mol |
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| Exact Mass | 691.23 |
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| IUPAC Name | 2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine |
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| SMILES | CCCCc1nc2cccnc2n1Cc1ccc(-c2cc(Cl)sc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C41H34ClN7S/c1-2-3-21-37-44-35-20-13-26-43-39(35)48(37)28-29-22-24-30(25-23-29)34-27-36(42)50-38(34)40-45-46-47-49(40)41(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-20,22-27H,2-3,21,28H2,1H3 |
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| InChIKey | POGMUVBINMAGLW-UHFFFAOYSA-N |
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| XLogP | 9.70 |
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| TPSA | 74.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 692.29 |
| LogP ≤ 5 | 9.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 19759434) is 2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine is CCCCc1nc2cccnc2n1Cc1ccc(-c2cc(Cl)sc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is POGMUVBINMAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34ClN7S/c1-2-3-21-37-44-35-20-13-26-43-39(35)48(37)28-29-22-24-30(25-23-29)34-27-36(42)50-38(34)40-45-46-47-49(40)41(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-20,22-27H,2-3,21,28H2,1H3.
What are the key properties of 2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine?
2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 692.29 g/mol, XLogP of 9.70, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[5-chloro-2-(1-trityltetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 19759434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).