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

C44H31N6O2+ — CID 123564451

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

2-[3-(3-methylimidazol-3-ium-1-yl)-4-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole (PubChem CID 123564451) has the molecular formula C44H31N6O2+ and a molecular weight of 675.77 g/mol. Its IUPAC name is 2-[3-(3-methylimidazol-3-ium-1-yl)-4-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3-(3-methylimidazol-3-ium-1-yl)-4-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole
• PubChem CID: 123564451
• Molecular Formula: C44H31N6O2+
• Molecular Weight: 675.77 g/mol
• Exact Mass: 675.25
• IUPAC Name: 2-[3-(3-methylimidazol-3-ium-1-yl)-4-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole
• SMILES: C[n+]1ccn(-c2cc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)ccc2-c2ccc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)cc2)c1
• InChI: InChI=1S/C44H31N6O2/c1-49-26-27-50(29-49)40-28-38(44-48-47-43(52-44)36-20-14-33(15-21-36)31-10-6-3-7-11-31)24-25-39(40)34-16-22-37(23-17-34)42-46-45-41(51-42)35-18-12-32(13-19-35)30-8-4-2-5-9-30/h2-29H,1H3/q+1
• InChIKey: HGVKUFVGPSSXCX-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 86.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.77
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(3-methylimidazol-3-ium-1-yl)-4-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole (CID 123564451) is 2-[3-(3-methylimidazol-3-ium-1-yl)-4-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[3-(3-methylimidazol-3-ium-1-yl)-4-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole is C[n+]1ccn(-c2cc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)ccc2-c2ccc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)cc2)c1.

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

The InChIKey is HGVKUFVGPSSXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N6O2/c1-49-26-27-50(29-49)40-28-38(44-48-47-43(52-44)36-20-14-33(15-21-36)31-10-6-3-7-11-31)24-25-39(40)34-16-22-37(23-17-34)42-46-45-41(51-42)35-18-12-32(13-19-35)30-8-4-2-5-9-30/h2-29H,1H3/q+1.

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

2-[3-(3-methylimidazol-3-ium-1-yl)-4-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole has a molecular weight of 675.77 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methylimidazol-3-ium-1-yl)-4-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 123564451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).