2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole

C38H31N3O — CID 156580205

IUPAC2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(/C=C/c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)o2)cc1
InChIInChI=1S/C38H31N3O/c1-38(2,3)30-22-20-29(21-23-30)37-40-39-36(42-37)28-18-14-26(15-19-28)12-13-27-16-24-31(25-17-27)41-34-10-6-4-8-32(34)33-9-5-7-11-35(33)41/h4-25H,1-3H3/b13-12+
InChIKeyLRDPZMJFILNRDL-OUKQBFOZSA-N
MW545.69 g/mol
LogP9.97
Rot. Bonds5

About 2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole (PubChem CID 156580205) has the molecular formula C38H31N3O and a molecular weight of 545.69 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole
PubChem CID156580205
Molecular FormulaC38H31N3O
Molecular Weight545.69 g/mol
Exact Mass545.25
IUPAC Name2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(/C=C/c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)o2)cc1
InChIInChI=1S/C38H31N3O/c1-38(2,3)30-22-20-29(21-23-30)37-40-39-36(42-37)28-18-14-26(15-19-28)12-13-27-16-24-31(25-17-27)41-34-10-6-4-8-32(34)33-9-5-7-11-35(33)41/h4-25H,1-3H3/b13-12+
InChIKeyLRDPZMJFILNRDL-OUKQBFOZSA-N
XLogP9.97
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole (CID 156580205) is 2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(-c3ccc(/C=C/c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is LRDPZMJFILNRDL-OUKQBFOZSA-N. The full InChI is InChI=1S/C38H31N3O/c1-38(2,3)30-22-20-29(21-23-30)37-40-39-36(42-37)28-18-14-26(15-19-28)12-13-27-16-24-31(25-17-27)41-34-10-6-4-8-32(34)33-9-5-7-11-35(33)41/h4-25H,1-3H3/b13-12+.
What are the key properties of 2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 545.69 g/mol, XLogP of 9.97, 5 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-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 156580205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).