5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium

C93H66N10O+2 — CID 91238558

About 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium

5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium (PubChem CID 91238558) has the molecular formula C93H66N10O+2 and a molecular weight of 1339.62 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium
• PubChem CID: 91238558
• Molecular Formula: C93H66N10O+2
• Molecular Weight: 1339.62 g/mol
• Exact Mass: 1338.54
• IUPAC Name: 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium
• SMILES: CC(C)(C)c1ccc(-c2n[n+](-c3ccc4nc(-c5cc(-c6nc7ccccc7n6-c6ccccc6)cc(-c6nc7ccccc7n6-c6cccc(-[n+]7ccc(-c8ccccc8)c8ccc9c(-c%10ccccc%10)ccnc9c87)c6)c5)n(-c5ccccc5)c4c3)c(-c3ccc(-c4ccccc4)cc3)o2)cc1
• InChI: InChI=1S/C93H66N10O/c1-93(2,3)70-46-44-65(45-47-70)91-98-103(92(104-91)66-42-40-62(41-43-66)61-24-9-4-10-25-61)75-48-51-82-85(60-75)101(72-32-17-8-18-33-72)89(97-82)68-56-67(88-95-80-36-19-21-38-83(80)100(88)71-30-15-7-16-31-71)57-69(58-68)90-96-81-37-20-22-39-84(81)102(90)74-35-23-34-73(59-74)99-55-53-77(64-28-13-6-14-29-64)79-50-49-78-76(63-26-11-5-12-27-63)52-54-94-86(78)87(79)99/h4-60H,1-3H3/q+2
• InChIKey: VBCXVGKHWGPIQY-UHFFFAOYSA-N
• XLogP: 21.58
• TPSA: 100.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1339.62
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium?

The IUPAC name of 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium (CID 91238558) is 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium.

What is the SMILES notation for 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium?

The canonical SMILES for 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium is CC(C)(C)c1ccc(-c2n[n+](-c3ccc4nc(-c5cc(-c6nc7ccccc7n6-c6ccccc6)cc(-c6nc7ccccc7n6-c6cccc(-[n+]7ccc(-c8ccccc8)c8ccc9c(-c%10ccccc%10)ccnc9c87)c6)c5)n(-c5ccccc5)c4c3)c(-c3ccc(-c4ccccc4)cc3)o2)cc1.

What is the InChIKey of 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium?

The InChIKey is VBCXVGKHWGPIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H66N10O/c1-93(2,3)70-46-44-65(45-47-70)91-98-103(92(104-91)66-42-40-62(41-43-66)61-24-9-4-10-25-61)75-48-51-82-85(60-75)101(72-32-17-8-18-33-72)89(97-82)68-56-67(88-95-80-36-19-21-38-83(80)100(88)71-30-15-7-16-31-71)57-69(58-68)90-96-81-37-20-22-39-84(81)102(90)74-35-23-34-73(59-74)99-55-53-77(64-28-13-6-14-29-64)79-50-49-78-76(63-26-11-5-12-27-63)52-54-94-86(78)87(79)99/h4-60H,1-3H3/q+2.

What are the key properties of 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium?

5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium has a molecular weight of 1339.62 g/mol, XLogP of 21.58, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium is sourced from PubChem (CID 91238558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).