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

C42H42N6O3 — CID 23379858

IUPAC3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nc(-c3cc(-c4noc(-c5ccc(C(C)(C)C)cc5)n4)cc(-c4noc(-c5ccc(C(C)(C)C)cc5)n4)c3)no2)cc1
InChIInChI=1S/C42H42N6O3/c1-40(2,3)31-16-10-25(11-17-31)37-43-34(46-49-37)28-22-29(35-44-38(50-47-35)26-12-18-32(19-13-26)41(4,5)6)24-30(23-28)36-45-39(51-48-36)27-14-20-33(21-15-27)42(7,8)9/h10-24H,1-9H3
InChIKeyPEYCALGTYKSLQL-UHFFFAOYSA-N
MW678.84 g/mol
LogP10.73
Rot. Bonds6

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

3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole (PubChem CID 23379858) has the molecular formula C42H42N6O3 and a molecular weight of 678.84 g/mol. Its IUPAC name is 3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole
PubChem CID23379858
Molecular FormulaC42H42N6O3
Molecular Weight678.84 g/mol
Exact Mass678.33
IUPAC Name3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nc(-c3cc(-c4noc(-c5ccc(C(C)(C)C)cc5)n4)cc(-c4noc(-c5ccc(C(C)(C)C)cc5)n4)c3)no2)cc1
InChIInChI=1S/C42H42N6O3/c1-40(2,3)31-16-10-25(11-17-31)37-43-34(46-49-37)28-22-29(35-44-38(50-47-35)26-12-18-32(19-13-26)41(4,5)6)24-30(23-28)36-45-39(51-48-36)27-14-20-33(21-15-27)42(7,8)9/h10-24H,1-9H3
InChIKeyPEYCALGTYKSLQL-UHFFFAOYSA-N
XLogP10.73
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-(2-Naphthyl)-3-phenyl-1,2,4-oxadiazole
CID 3241690
3-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412882
4-[5-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 155513060
3-Phenyl-5-(2-phenylphenyl)-1,2,4-oxadiazole
CID 976058
3-Phenyl-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 2742618
3-[4-(3-Methyl-1,2,4-oxadiazol-5-YL)phenyl]-5-phenyl-1,2,4-oxadiazole
CID 16031759
6-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)hexanoic acid
CID 44412827
2-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)acetic acid
CID 44412854
4-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)butanoic acid
CID 44412883
5-(4-Cyclohexylphenyl)-3-o-tolyl-1,2,4-oxadiazole
CID 44412908
4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylbenzoic acid
CID 44412962
4-[5-(3,5-Ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 155563472

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole (CID 23379858) is 3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole is CC(C)(C)c1ccc(-c2nc(-c3cc(-c4noc(-c5ccc(C(C)(C)C)cc5)n4)cc(-c4noc(-c5ccc(C(C)(C)C)cc5)n4)c3)no2)cc1.
What is the InChIKey of 3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole?
The InChIKey is PEYCALGTYKSLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6O3/c1-40(2,3)31-16-10-25(11-17-31)37-43-34(46-49-37)28-22-29(35-44-38(50-47-35)26-12-18-32(19-13-26)41(4,5)6)24-30(23-28)36-45-39(51-48-36)27-14-20-33(21-15-27)42(7,8)9/h10-24H,1-9H3.
What are the key properties of 3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole?
3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole has a molecular weight of 678.84 g/mol, XLogP of 10.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-tert-butylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 23379858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).