4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline

C39H37N3O — CID 132849862

About 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline

4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline (PubChem CID 132849862) has the molecular formula C39H37N3O and a molecular weight of 563.75 g/mol. Its IUPAC name is 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline
• PubChem CID: 132849862
• Molecular Formula: C39H37N3O
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.29
• IUPAC Name: 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline
• SMILES: CC(C)(C)c1ccc(-c2nnc(-c3ccc(CCCc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)o2)cc1
• InChI: InChI=1S/C39H37N3O/c1-39(2,3)33-25-23-32(24-26-33)38-41-40-37(43-38)31-21-17-29(18-22-31)11-10-12-30-19-27-36(28-20-30)42(34-13-6-4-7-14-34)35-15-8-5-9-16-35/h4-9,13-28H,10-12H2,1-3H3
• InChIKey: ISTNJTDWYMAWLO-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline?

The IUPAC name of 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline (CID 132849862) is 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline is CC(C)(C)c1ccc(-c2nnc(-c3ccc(CCCc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)o2)cc1.

What is the InChIKey of 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline?

The InChIKey is ISTNJTDWYMAWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O/c1-39(2,3)33-25-23-32(24-26-33)38-41-40-37(43-38)31-21-17-29(18-22-31)11-10-12-30-19-27-36(28-20-30)42(34-13-6-4-7-14-34)35-15-8-5-9-16-35/h4-9,13-28H,10-12H2,1-3H3.

What are the key properties of 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline?

4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline has a molecular weight of 563.75 g/mol, XLogP of 10.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline is sourced from PubChem (CID 132849862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).