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

C42H50N2O2 — CID 135208048

IUPAC2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole
SMILESCCC(C)(CC)Oc1c(-c2ccccc2)cc(C(C)(CC)CC)cc1-c1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1
InChIInChI=1S/C42H50N2O2/c1-10-41(8,11-2)34-27-35(29-17-15-14-16-18-29)37(46-42(9,12-3)13-4)36(28-34)30-19-21-31(22-20-30)38-43-44-39(45-38)32-23-25-33(26-24-32)40(5,6)7/h14-28H,10-13H2,1-9H3
InChIKeyGOOVMMYWIMJJLV-UHFFFAOYSA-N
MW614.87 g/mol
LogP12.07
Rot. Bonds11

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

2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole (PubChem CID 135208048) has the molecular formula C42H50N2O2 and a molecular weight of 614.87 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole
PubChem CID135208048
Molecular FormulaC42H50N2O2
Molecular Weight614.87 g/mol
Exact Mass614.39
IUPAC Name2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole
SMILESCCC(C)(CC)Oc1c(-c2ccccc2)cc(C(C)(CC)CC)cc1-c1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1
InChIInChI=1S/C42H50N2O2/c1-10-41(8,11-2)34-27-35(29-17-15-14-16-18-29)37(46-42(9,12-3)13-4)36(28-34)30-19-21-31(22-20-30)38-43-44-39(45-38)32-23-25-33(26-24-32)40(5,6)7/h14-28H,10-13H2,1-9H3
InChIKeyGOOVMMYWIMJJLV-UHFFFAOYSA-N
XLogP12.07
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenyl)-5-[4-(2-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 142929751
CID 159240823
CID 159240823
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
2-(4-tert-butylphenyl)-5-[4-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 58003971
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-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332081
bis(2,2-dimethylpropane);2,5-diphenyl-1,3,4-oxadiazole
CID 160836587
2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 159427357
2-(4-tert-butylphenyl)-5-[2,5-dibromo-4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 71221239
2-(2-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole
CID 150681431
ethane;2-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 144770943
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)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole (CID 135208048) is 2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole is CCC(C)(CC)Oc1c(-c2ccccc2)cc(C(C)(CC)CC)cc1-c1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is GOOVMMYWIMJJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O2/c1-10-41(8,11-2)34-27-35(29-17-15-14-16-18-29)37(46-42(9,12-3)13-4)36(28-34)30-19-21-31(22-20-30)38-43-44-39(45-38)32-23-25-33(26-24-32)40(5,6)7/h14-28H,10-13H2,1-9H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 614.87 g/mol, XLogP of 12.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 135208048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).