2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole

C36H28N8O2+2 — CID 123293950

About 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole

2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole (PubChem CID 123293950) has the molecular formula C36H28N8O2+2 and a molecular weight of 604.67 g/mol. Its IUPAC name is 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 123293950
• Molecular Formula: C36H28N8O2+2
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.23
• IUPAC Name: 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole
• SMILES: C[n+]1ccn(-c2ccc(-c3nnc(-c4ccc(-c5ccc(-c6nnc(-c7ccc(-n8cc[n+](C)c8)cc7)o6)cc5)cc4)o3)cc2)c1
• InChI: InChI=1S/C36H28N8O2/c1-41-19-21-43(23-41)31-15-11-29(12-16-31)35-39-37-33(45-35)27-7-3-25(4-8-27)26-5-9-28(10-6-26)34-38-40-36(46-34)30-13-17-32(18-14-30)44-22-20-42(2)24-44/h3-24H,1-2H3/q+2
• InChIKey: JUANSGKFKIUVEV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 95.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole (CID 123293950) is 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole is C[n+]1ccn(-c2ccc(-c3nnc(-c4ccc(-c5ccc(-c6nnc(-c7ccc(-n8cc[n+](C)c8)cc7)o6)cc5)cc4)o3)cc2)c1.

What is the InChIKey of 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole?

The InChIKey is JUANSGKFKIUVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N8O2/c1-41-19-21-43(23-41)31-15-11-29(12-16-31)35-39-37-33(45-35)27-7-3-25(4-8-27)26-5-9-28(10-6-26)34-38-40-36(46-34)30-13-17-32(18-14-30)44-22-20-42(2)24-44/h3-24H,1-2H3/q+2.

What are the key properties of 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole?

2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 604.67 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-5-[4-[4-[5-[4-(3-methylimidazol-3-ium-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 123293950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).