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

C40H38N12O2S2 — CID 90028313

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
• PubChem CID: 90028313
• Molecular Formula: C40H38N12O2S2
• Molecular Weight: 782.96 g/mol
• Exact Mass: 782.27
• 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
• SMILES: CCc1ccccc1-n1ncc(-c2nnn(Cc3ccc(OC)cc3)n2)c1SSc1c(-c2nnn(Cc3ccc(OC)cc3)n2)cnn1-c1ccccc1CC
• 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
• InChIKey: UWACYVWNCRPINL-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 141.30 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
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'}

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).