2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

C46H40N2OS — CID 70332081

IUPAC2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2ccc3sc4c(-c5ccc(-c6nnc(-c7ccccc7)o6)cc5)cc(-c5ccc(C(C)(C)C)cc5)cc4c3c2)cc1
InChIInChI=1S/C46H40N2OS/c1-45(2,3)36-21-16-29(17-22-36)34-20-25-41-39(26-34)40-28-35(30-18-23-37(24-19-30)46(4,5)6)27-38(42(40)50-41)31-12-14-33(15-13-31)44-48-47-43(49-44)32-10-8-7-9-11-32/h7-28H,1-6H3
InChIKeyCQFFXSNSUYTUTR-UHFFFAOYSA-N
MW668.91 g/mol
LogP13.37
Rot. Bonds5

About 2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 70332081) has the molecular formula C46H40N2OS and a molecular weight of 668.91 g/mol. Its IUPAC name is 2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID70332081
Molecular FormulaC46H40N2OS
Molecular Weight668.91 g/mol
Exact Mass668.29
IUPAC Name2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2ccc3sc4c(-c5ccc(-c6nnc(-c7ccccc7)o6)cc5)cc(-c5ccc(C(C)(C)C)cc5)cc4c3c2)cc1
InChIInChI=1S/C46H40N2OS/c1-45(2,3)36-21-16-29(17-22-36)34-20-25-41-39(26-34)40-28-35(30-18-23-37(24-19-30)46(4,5)6)27-38(42(40)50-41)31-12-14-33(15-13-31)44-48-47-43(49-44)32-10-8-7-9-11-32/h7-28H,1-6H3
InChIKeyCQFFXSNSUYTUTR-UHFFFAOYSA-N
XLogP13.37
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.91
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (CID 70332081) is 2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2ccc3sc4c(-c5ccc(-c6nnc(-c7ccccc7)o6)cc5)cc(-c5ccc(C(C)(C)C)cc5)cc4c3c2)cc1.
What is the InChIKey of 2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is CQFFXSNSUYTUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2OS/c1-45(2,3)36-21-16-29(17-22-36)34-20-25-41-39(26-34)40-28-35(30-18-23-37(24-19-30)46(4,5)6)27-38(42(40)50-41)31-12-14-33(15-13-31)44-48-47-43(49-44)32-10-8-7-9-11-32/h7-28H,1-6H3.
What are the key properties of 2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 668.91 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 70332081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).