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

C42H42N6O3 — CID 59882736

IUPAC2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole
SMILESCCC(C)c1ccc(-c2nnc(-c3cc(-c4nnc(-c5ccc(C(C)CC)cc5)o4)cc(-c4nnc(-c5ccc(C(C)CC)cc5)o4)c3)o2)cc1
InChIInChI=1S/C42H42N6O3/c1-7-25(4)28-10-16-31(17-11-28)37-43-46-40(49-37)34-22-35(41-47-44-38(50-41)32-18-12-29(13-19-32)26(5)8-2)24-36(23-34)42-48-45-39(51-42)33-20-14-30(15-21-33)27(6)9-3/h10-27H,7-9H2,1-6H3
InChIKeyFSCAQMNELSGXRZ-UHFFFAOYSA-N
MW678.84 g/mol
LogP11.38
Rot. Bonds12

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

2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole (PubChem CID 59882736) has the molecular formula C42H42N6O3 and a molecular weight of 678.84 g/mol. Its IUPAC name is 2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole
PubChem CID59882736
Molecular FormulaC42H42N6O3
Molecular Weight678.84 g/mol
Exact Mass678.33
IUPAC Name2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole
SMILESCCC(C)c1ccc(-c2nnc(-c3cc(-c4nnc(-c5ccc(C(C)CC)cc5)o4)cc(-c4nnc(-c5ccc(C(C)CC)cc5)o4)c3)o2)cc1
InChIInChI=1S/C42H42N6O3/c1-7-25(4)28-10-16-31(17-11-28)37-43-46-40(49-37)34-22-35(41-47-44-38(50-41)32-18-12-29(13-19-32)26(5)8-2)24-36(23-34)42-48-45-39(51-42)33-20-14-30(15-21-33)27(6)9-3/h10-27H,7-9H2,1-6H3
InChIKeyFSCAQMNELSGXRZ-UHFFFAOYSA-N
XLogP11.38
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(4-butan-2-ylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 23522274
2-[4-(4-butan-2-ylphenyl)phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole;methane
CID 157226539
2,4,6-tris(4-butan-2-ylphenyl)-1,3,5-triazine
CID 58250690
1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277468
2,4,6-tris[4-(4-butan-2-ylphenyl)phenyl]-1,3,5-triazine
CID 58250718
2-[4-(2-methylbutan-2-yl)phenyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 71080848
2-[3,5-bis[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 638609
2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole
CID 71088442
3-(4-butan-2-ylphenyl)-1,2-oxazol-5-amine
CID 5100398
N-(4-butan-2-ylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78556413
2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 162587113
5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole
CID 102537709

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole (CID 59882736) is 2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole is CCC(C)c1ccc(-c2nnc(-c3cc(-c4nnc(-c5ccc(C(C)CC)cc5)o4)cc(-c4nnc(-c5ccc(C(C)CC)cc5)o4)c3)o2)cc1.
What is the InChIKey of 2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole?
The InChIKey is FSCAQMNELSGXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6O3/c1-7-25(4)28-10-16-31(17-11-28)37-43-46-40(49-37)34-22-35(41-47-44-38(50-41)32-18-12-29(13-19-32)26(5)8-2)24-36(23-34)42-48-45-39(51-42)33-20-14-30(15-21-33)27(6)9-3/h10-27H,7-9H2,1-6H3.
What are the key properties of 2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole?
2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole has a molecular weight of 678.84 g/mol, XLogP of 11.38, 12 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-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 59882736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).