About 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine
3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine (PubChem CID 57073734) has the molecular formula C46H38N6O2
and a molecular weight of 706.85 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine.
Molecular Properties
| Compound Name | 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine |
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| PubChem CID | 57073734 |
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| Molecular Formula | C46H38N6O2 |
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| Molecular Weight | 706.85 g/mol |
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| Exact Mass | 706.31 |
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| IUPAC Name | 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine |
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| SMILES | COc1ccc(-c2c(OCc3ccc(-c4ccccc4)c(-c4nnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)c3)cc(C)nc2C)cn1 |
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| InChI | InChI=1S/C46H38N6O2/c1-32-28-42(44(33(2)48-32)36-25-27-43(53-3)47-30-36)54-31-34-24-26-40(35-16-8-4-9-17-35)41(29-34)45-49-51-52(50-45)46(37-18-10-5-11-19-37,38-20-12-6-13-21-38)39-22-14-7-15-23-39/h4-30H,31H2,1-3H3 |
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| InChIKey | BMLGKKRXTANLGG-UHFFFAOYSA-N |
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| XLogP | 9.51 |
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| TPSA | 87.84 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 | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 706.85 |
| LogP ≤ 5 | 9.51 |
| 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 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine (CID 57073734) is 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine is COc1ccc(-c2c(OCc3ccc(-c4ccccc4)c(-c4nnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)c3)cc(C)nc2C)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine?
The InChIKey is BMLGKKRXTANLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N6O2/c1-32-28-42(44(33(2)48-32)36-25-27-43(53-3)47-30-36)54-31-34-24-26-40(35-16-8-4-9-17-35)41(29-34)45-49-51-52(50-45)46(37-18-10-5-11-19-37,38-20-12-6-13-21-38)39-22-14-7-15-23-39/h4-30H,31H2,1-3H3.
What are the key properties of 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine?
3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine has a molecular weight of 706.85 g/mol, XLogP of 9.51, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine is sourced from PubChem (CID 57073734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).