2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole

C49H36F3N3O — CID 162587113

About 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole

2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 162587113) has the molecular formula C49H36F3N3O and a molecular weight of 739.84 g/mol. Its IUPAC name is 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
• PubChem CID: 162587113
• Molecular Formula: C49H36F3N3O
• Molecular Weight: 739.84 g/mol
• Exact Mass: 739.28
• IUPAC Name: 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
• SMILES: CCC(C)c1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1ccc(-c2ccccc2-c2ccccc2-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
• InChI: InChI=1S/C49H36F3N3O/c1-3-31(2)36-23-27-45-43(29-36)44-30-37(49(50,51)52)24-28-46(44)55(45)38-25-21-33(22-26-38)40-14-8-10-16-42(40)41-15-9-7-13-39(41)32-17-19-35(20-18-32)48-54-53-47(56-48)34-11-5-4-6-12-34/h4-31H,3H2,1-2H3
• InChIKey: SPPRZGUFWVMJTF-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.84
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole?

The IUPAC name of 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole (CID 162587113) is 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole?

The canonical SMILES for 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole is CCC(C)c1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1ccc(-c2ccccc2-c2ccccc2-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1.

What is the InChIKey of 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole?

The InChIKey is SPPRZGUFWVMJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36F3N3O/c1-3-31(2)36-23-27-45-43(29-36)44-30-37(49(50,51)52)24-28-46(44)55(45)38-25-21-33(22-26-38)40-14-8-10-16-42(40)41-15-9-7-13-39(41)32-17-19-35(20-18-32)48-54-53-47(56-48)34-11-5-4-6-12-34/h4-31H,3H2,1-2H3.

What are the key properties of 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole?

2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 739.84 g/mol, XLogP of 14.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 162587113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).