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

C31H27N3O — CID 101416588

IUPAC2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(Cn4c5ccccc5c5ccccc54)cc3)o2)cc1
InChIInChI=1S/C31H27N3O/c1-31(2,3)24-18-16-23(17-19-24)30-33-32-29(35-30)22-14-12-21(13-15-22)20-34-27-10-6-4-8-25(27)26-9-5-7-11-28(26)34/h4-19H,20H2,1-3H3
InChIKeyCXUFYHUYMIBEFH-UHFFFAOYSA-N
MW457.58 g/mol
LogP7.86
Rot. Bonds4

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

2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 101416588) has the molecular formula C31H27N3O and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole
PubChem CID101416588
Molecular FormulaC31H27N3O
Molecular Weight457.58 g/mol
Exact Mass457.22
IUPAC Name2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(Cn4c5ccccc5c5ccccc54)cc3)o2)cc1
InChIInChI=1S/C31H27N3O/c1-31(2,3)24-18-16-23(17-19-24)30-33-32-29(35-30)22-14-12-21(13-15-22)20-34-27-10-6-4-8-25(27)26-9-5-7-11-28(26)34/h4-19H,20H2,1-3H3
InChIKeyCXUFYHUYMIBEFH-UHFFFAOYSA-N
XLogP7.86
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole (CID 101416588) is 2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(-c3ccc(Cn4c5ccccc5c5ccccc54)cc3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is CXUFYHUYMIBEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O/c1-31(2,3)24-18-16-23(17-19-24)30-33-32-29(35-30)22-14-12-21(13-15-22)20-34-27-10-6-4-8-25(27)26-9-5-7-11-28(26)34/h4-19H,20H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[4-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 457.58 g/mol, XLogP of 7.86, 4 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-(carbazol-9-ylmethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 101416588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).