3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium

C69H51N8O+ — CID 91284928

About 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium

3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium (PubChem CID 91284928) has the molecular formula C69H51N8O+ and a molecular weight of 1008.22 g/mol. Its IUPAC name is 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium.

Molecular Properties

• Compound Name: 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium
• PubChem CID: 91284928
• Molecular Formula: C69H51N8O+
• Molecular Weight: 1008.22 g/mol
• Exact Mass: 1007.42
• IUPAC Name: 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium
• SMILES: CC(C)(C)c1ccc(-c2n[n+](-c3ccc4nc(-c5cc(-c6nc7ccccc7n6-c6ccccc6)cc(-c6nc7ccccc7n6-c6ccccc6)c5)n(-c5ccccc5)c4c3)c(-c3ccc(-c4ccccc4)cc3)o2)cc1
• InChI: InChI=1S/C69H51N8O/c1-69(2,3)53-38-36-48(37-39-53)67-73-77(68(78-67)49-34-32-47(33-35-49)46-20-8-4-9-21-46)57-40-41-60-63(45-57)76(56-26-14-7-15-27-56)66(72-60)52-43-50(64-70-58-28-16-18-30-61(58)74(64)54-22-10-5-11-23-54)42-51(44-52)65-71-59-29-17-19-31-62(59)75(65)55-24-12-6-13-25-55/h4-45H,1-3H3/q+1
• InChIKey: POOYJFNSFZCEAX-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 83.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.22
LogP ≤ 5	16.27
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 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium?

The IUPAC name of 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium (CID 91284928) is 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium.

What is the SMILES notation for 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium?

The canonical SMILES for 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium is CC(C)(C)c1ccc(-c2n[n+](-c3ccc4nc(-c5cc(-c6nc7ccccc7n6-c6ccccc6)cc(-c6nc7ccccc7n6-c6ccccc6)c5)n(-c5ccccc5)c4c3)c(-c3ccc(-c4ccccc4)cc3)o2)cc1.

What is the InChIKey of 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium?

The InChIKey is POOYJFNSFZCEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H51N8O/c1-69(2,3)53-38-36-48(37-39-53)67-73-77(68(78-67)49-34-32-47(33-35-49)46-20-8-4-9-21-46)57-40-41-60-63(45-57)76(56-26-14-7-15-27-56)66(72-60)52-43-50(64-70-58-28-16-18-30-61(58)74(64)54-22-10-5-11-23-54)42-51(44-52)65-71-59-29-17-19-31-62(59)75(65)55-24-12-6-13-25-55/h4-45H,1-3H3/q+1.

What are the key properties of 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium?

3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium has a molecular weight of 1008.22 g/mol, XLogP of 16.27, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium is sourced from PubChem (CID 91284928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).