About 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole (PubChem CID 90028313) has the molecular formula C40H38N12O2S2
and a molecular weight of 782.96 g/mol. Its IUPAC name is 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole.
Molecular Properties
| Compound Name | 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole |
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| PubChem CID | 90028313 |
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| Molecular Formula | C40H38N12O2S2 |
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| Molecular Weight | 782.96 g/mol |
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| Exact Mass | 782.27 |
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| IUPAC Name | 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole |
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| SMILES | CCc1ccccc1-n1ncc(-c2nnn(Cc3ccc(OC)cc3)n2)c1SSc1c(-c2nnn(Cc3ccc(OC)cc3)n2)cnn1-c1ccccc1CC |
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| InChI | InChI=1S/C40H38N12O2S2/c1-5-29-11-7-9-13-35(29)51-39(33(23-41-51)37-43-47-49(45-37)25-27-15-19-31(53-3)20-16-27)55-56-40-34(24-42-52(40)36-14-10-8-12-30(36)6-2)38-44-48-50(46-38)26-28-17-21-32(54-4)22-18-28/h7-24H,5-6,25-26H2,1-4H3 |
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| InChIKey | UWACYVWNCRPINL-UHFFFAOYSA-N |
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| XLogP | 7.40 |
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| TPSA | 141.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 782.96 |
| LogP ≤ 5 | 7.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The IUPAC name of 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole (CID 90028313) is 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole.
What is the SMILES notation for 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The canonical SMILES for 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole is CCc1ccccc1-n1ncc(-c2nnn(Cc3ccc(OC)cc3)n2)c1SSc1c(-c2nnn(Cc3ccc(OC)cc3)n2)cnn1-c1ccccc1CC.
What is the InChIKey of 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The InChIKey is UWACYVWNCRPINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N12O2S2/c1-5-29-11-7-9-13-35(29)51-39(33(23-41-51)37-43-47-49(45-37)25-27-15-19-31(53-3)20-16-27)55-56-40-34(24-42-52(40)36-14-10-8-12-30(36)6-2)38-44-48-50(46-38)26-28-17-21-32(54-4)22-18-28/h7-24H,5-6,25-26H2,1-4H3.
What are the key properties of 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole has a molecular weight of 782.96 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethylphenyl)-5-[[1-(2-ethylphenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole is sourced from PubChem (CID 90028313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).