3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole)

C111H77Cl5N20O6 — CID 158702988

About 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole)

3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole) (PubChem CID 158702988) has the molecular formula C111H77Cl5N20O6 and a molecular weight of 1964.24 g/mol. Its IUPAC name is 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole).

Molecular Properties

• Compound Name: 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole)
• PubChem CID: 158702988
• Molecular Formula: C111H77Cl5N20O6
• Molecular Weight: 1964.24 g/mol
• Exact Mass: 1960.48
• IUPAC Name: 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole)
• SMILES: COc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1C.Cc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1.Cc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1.Cc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1.Cc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1
• InChI: InChI=1S/C23H17ClN4O2.4C22H15ClN4O/c1-13-11-16(7-10-20(13)29-2)23-27-22(28-30-23)15-5-3-14(4-6-15)21-25-18-9-8-17(24)12-19(18)26-21;4*1-13-2-4-16(5-3-13)22-26-21(27-28-22)15-8-6-14(7-9-15)20-24-18-11-10-17(23)12-19(18)25-20/h3-12H,1-2H3,(H,25,26);4*2-12H,1H3,(H,24,25)
• InChIKey: IHTVUULXSDBOBR-UHFFFAOYSA-N
• XLogP: 29.55
• TPSA: 347.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.24
LogP ≤ 5	29.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole)?

The IUPAC name of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole) (CID 158702988) is 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole).

What is the SMILES notation for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole)?

The canonical SMILES for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole) is COc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1C.Cc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1.Cc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1.Cc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1.Cc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1.

What is the InChIKey of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole)?

The InChIKey is IHTVUULXSDBOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2.4C22H15ClN4O/c1-13-11-16(7-10-20(13)29-2)23-27-22(28-30-23)15-5-3-14(4-6-15)21-25-18-9-8-17(24)12-19(18)26-21;4*1-13-2-4-16(5-3-13)22-26-21(27-28-22)15-8-6-14(7-9-15)20-24-18-11-10-17(23)12-19(18)25-20/h3-12H,1-2H3,(H,25,26);4*2-12H,1H3,(H,24,25).

What are the key properties of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole)?

3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole) has a molecular weight of 1964.24 g/mol, XLogP of 29.55, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole;tetrakis(3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole) is sourced from PubChem (CID 158702988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).