5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol

C46H32Cl2N12O4S2 — CID 91360232

About 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol

5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol (PubChem CID 91360232) has the molecular formula C46H32Cl2N12O4S2 and a molecular weight of 951.88 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol
• PubChem CID: 91360232
• Molecular Formula: C46H32Cl2N12O4S2
• Molecular Weight: 951.88 g/mol
• Exact Mass: 950.15
• IUPAC Name: 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol
• SMILES: Cc1ccc(-c2nnc(CSc3nnc(-c4cc(O)cc(O)c4)n3-c3ccccc3Cl)o2)cc1-c1cc(-c2nnc(CSc3nnc(-c4ccncn4)n3-c3ccccc3Cl)o2)ccc1C
• InChI: InChI=1S/C46H32Cl2N12O4S2/c1-25-11-13-27(43-55-51-39(63-43)22-65-45-57-53-41(29-17-30(61)21-31(62)18-29)59(45)37-9-5-3-7-34(37)47)19-32(25)33-20-28(14-12-26(33)2)44-56-52-40(64-44)23-66-46-58-54-42(36-15-16-49-24-50-36)60(46)38-10-6-4-8-35(38)48/h3-21,24,61-62H,22-23H2,1-2H3
• InChIKey: VXEFBUAOBULPSV-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 205.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.88
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol?

The IUPAC name of 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol (CID 91360232) is 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol.

What is the SMILES notation for 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol?

The canonical SMILES for 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol is Cc1ccc(-c2nnc(CSc3nnc(-c4cc(O)cc(O)c4)n3-c3ccccc3Cl)o2)cc1-c1cc(-c2nnc(CSc3nnc(-c4ccncn4)n3-c3ccccc3Cl)o2)ccc1C.

What is the InChIKey of 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol?

The InChIKey is VXEFBUAOBULPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32Cl2N12O4S2/c1-25-11-13-27(43-55-51-39(63-43)22-65-45-57-53-41(29-17-30(61)21-31(62)18-29)59(45)37-9-5-3-7-34(37)47)19-32(25)33-20-28(14-12-26(33)2)44-56-52-40(64-44)23-66-46-58-54-42(36-15-16-49-24-50-36)60(46)38-10-6-4-8-35(38)48/h3-21,24,61-62H,22-23H2,1-2H3.

What are the key properties of 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol?

5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol has a molecular weight of 951.88 g/mol, XLogP of 10.66, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-chlorophenyl)-5-[[5-[3-[5-[5-[[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzene-1,3-diol is sourced from PubChem (CID 91360232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).