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

C37H30N7O2+ — CID 123990249

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

2-[4-(3-methylimidazol-3-ium-1-yl)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole (PubChem CID 123990249) has the molecular formula C37H30N7O2+ and a molecular weight of 604.69 g/mol. Its IUPAC name is 2-[4-(3-methylimidazol-3-ium-1-yl)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-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)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 123990249
• Molecular Formula: C37H30N7O2+
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.25
• IUPAC Name: 2-[4-(3-methylimidazol-3-ium-1-yl)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole
• SMILES: Cc1ccn(-c2ccc(-c3nnc(-c4ccc(-c5ccc(-c6nnc(C7=CC=C(n8cc[n+](C)c8)CC7)o6)cc5)cc4)o3)cc2)c1
• InChI: InChI=1S/C37H30N7O2/c1-25-19-20-43(23-25)32-15-11-30(12-16-32)36-40-38-34(45-36)28-7-3-26(4-8-28)27-5-9-29(10-6-27)35-39-41-37(46-35)31-13-17-33(18-14-31)44-22-21-42(2)24-44/h3-13,15-17,19-24H,14,18H2,1-2H3/q+1
• InChIKey: ADZHMLJWARUQOE-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 91.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	7.56
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)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-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)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole (CID 123990249) is 2-[4-(3-methylimidazol-3-ium-1-yl)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-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)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-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)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole is Cc1ccn(-c2ccc(-c3nnc(-c4ccc(-c5ccc(-c6nnc(C7=CC=C(n8cc[n+](C)c8)CC7)o6)cc5)cc4)o3)cc2)c1.

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

The InChIKey is ADZHMLJWARUQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N7O2/c1-25-19-20-43(23-25)32-15-11-30(12-16-32)36-40-38-34(45-36)28-7-3-26(4-8-28)27-5-9-29(10-6-27)35-39-41-37(46-35)31-13-17-33(18-14-31)44-22-21-42(2)24-44/h3-13,15-17,19-24H,14,18H2,1-2H3/q+1.

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

2-[4-(3-methylimidazol-3-ium-1-yl)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 604.69 g/mol, XLogP of 7.56, 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)cyclohexa-1,3-dien-1-yl]-5-[4-[4-[5-[4-(3-methylpyrrol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 123990249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).