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

C42H42N6O3 — CID 22173670

IUPAC2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3cc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)cc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1
InChIInChI=1S/C42H42N6O3/c1-40(2,3)31-16-10-25(11-17-31)34-43-46-37(49-34)28-22-29(38-47-44-35(50-38)26-12-18-32(19-13-26)41(4,5)6)24-30(23-28)39-48-45-36(51-39)27-14-20-33(21-15-27)42(7,8)9/h10-24H,1-9H3
InChIKeyKYHIIIOFBQPSFY-UHFFFAOYSA-N
MW678.84 g/mol
LogP10.73
Rot. Bonds6

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

2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (PubChem CID 22173670) has the molecular formula C42H42N6O3 and a molecular weight of 678.84 g/mol. Its IUPAC name is 2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
PubChem CID22173670
Molecular FormulaC42H42N6O3
Molecular Weight678.84 g/mol
Exact Mass678.33
IUPAC Name2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3cc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)cc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1
InChIInChI=1S/C42H42N6O3/c1-40(2,3)31-16-10-25(11-17-31)34-43-46-37(49-34)28-22-29(38-47-44-35(50-38)26-12-18-32(19-13-26)41(4,5)6)24-30(23-28)39-48-45-36(51-39)27-14-20-33(21-15-27)42(7,8)9/h10-24H,1-9H3
InChIKeyKYHIIIOFBQPSFY-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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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (CID 22173670) is 2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(-c3cc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)cc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1.
What is the InChIKey of 2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The InChIKey is KYHIIIOFBQPSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6O3/c1-40(2,3)31-16-10-25(11-17-31)34-43-46-37(49-34)28-22-29(38-47-44-35(50-38)26-12-18-32(19-13-26)41(4,5)6)24-30(23-28)39-48-45-36(51-39)27-14-20-33(21-15-27)42(7,8)9/h10-24H,1-9H3.
What are the key properties of 2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-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 2-[3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 22173670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).