2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole

C36H36N4O2 — CID 159427357

IUPAC2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.CC(C)(C)c1ccc(-c2nnco2)cc1
InChIInChI=1S/C24H22N2O.C12H14N2O/c1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-12(2,3)10-6-4-9(5-7-10)11-14-13-8-15-11/h4-16H,1-3H3;4-8H,1-3H3
InChIKeyLQNOEBBKROZZOQ-UHFFFAOYSA-N
MW556.71 g/mol
LogP9.40
Rot. Bonds4

About 2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole (PubChem CID 159427357) has the molecular formula C36H36N4O2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
PubChem CID159427357
Molecular FormulaC36H36N4O2
Molecular Weight556.71 g/mol
Exact Mass556.28
IUPAC Name2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.CC(C)(C)c1ccc(-c2nnco2)cc1
InChIInChI=1S/C24H22N2O.C12H14N2O/c1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-12(2,3)10-6-4-9(5-7-10)11-14-13-8-15-11/h4-16H,1-3H3;4-8H,1-3H3
InChIKeyLQNOEBBKROZZOQ-UHFFFAOYSA-N
XLogP9.40
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzene;2-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 22354178
2-(1,3,4-oxadiazol-2-yl)-5-phenyl-1,3,4-oxadiazole
CID 118464988
bis(2,2-dimethylpropane);2,5-diphenyl-1,3,4-oxadiazole
CID 160836587
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
ethane;2-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 144770943
2-(4-tert-butylphenyl)-5-[4-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 58003971
2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole
CID 143500504
4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-N-phenylaniline
CID 132556945
2-(4-tert-butylphenyl)-5-[4-(2-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 142929751
3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 102339138
2-(4-tert-butylphenyl)-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 74660783
4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline
CID 102504984

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole (CID 159427357) is 2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.CC(C)(C)c1ccc(-c2nnco2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole?
The InChIKey is LQNOEBBKROZZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O.C12H14N2O/c1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-12(2,3)10-6-4-9(5-7-10)11-14-13-8-15-11/h4-16H,1-3H3;4-8H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole has a molecular weight of 556.71 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 159427357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).