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

C56H42N4O2 — CID 20801992

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

2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 20801992) has the molecular formula C56H42N4O2 and a molecular weight of 802.98 g/mol. Its IUPAC name is 2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
• PubChem CID: 20801992
• Molecular Formula: C56H42N4O2
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.33
• IUPAC Name: 2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
• SMILES: CC(C)(C)c1ccc(-c2ccc(-c3cc(-c4nnc(-c5ccccc5)o4)ccc3-c3ccc(-c4nnc(-c5ccccc5)o4)cc3-c3ccccc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C56H42N4O2/c1-56(2,3)45-31-27-38(28-32-45)37-23-25-40(26-24-37)50-35-43(54-59-57-52(61-54)41-17-9-5-10-18-41)29-33-48(50)49-34-30-44(55-60-58-53(62-55)42-19-11-6-12-20-42)36-51(49)47-22-14-13-21-46(47)39-15-7-4-8-16-39/h4-36H,1-3H3
• InChIKey: BNDPFLHQXKLNBL-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole (CID 20801992) is 2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2ccc(-c3cc(-c4nnc(-c5ccccc5)o4)ccc3-c3ccc(-c4nnc(-c5ccccc5)o4)cc3-c3ccccc3-c3ccccc3)cc2)cc1.

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

The InChIKey is BNDPFLHQXKLNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N4O2/c1-56(2,3)45-31-27-38(28-32-45)37-23-25-40(26-24-37)50-35-43(54-59-57-52(61-54)41-17-9-5-10-18-41)29-33-48(50)49-34-30-44(55-60-58-53(62-55)42-19-11-6-12-20-42)36-51(49)47-22-14-13-21-46(47)39-15-7-4-8-16-39/h4-36H,1-3H3.

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

2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 802.98 g/mol, XLogP of 14.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 20801992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).