4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline

C48H68N2 — CID 22921087

About 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline

4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline (PubChem CID 22921087) has the molecular formula C48H68N2 and a molecular weight of 673.09 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline
• PubChem CID: 22921087
• Molecular Formula: C48H68N2
• Molecular Weight: 673.09 g/mol
• Exact Mass: 672.54
• IUPAC Name: 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline
• SMILES: CCCCCCCCCCC(c1ccc(N)cc1)c1ccc(C(C)c2ccc(C(CCCCCCCCCC)c3ccc(N)cc3)cc2)cc1
• InChI: InChI=1S/C48H68N2/c1-4-6-8-10-12-14-16-18-20-47(43-30-34-45(49)35-31-43)41-26-22-39(23-27-41)38(3)40-24-28-42(29-25-40)48(44-32-36-46(50)37-33-44)21-19-17-15-13-11-9-7-5-2/h22-38,47-48H,4-21,49-50H2,1-3H3
• InChIKey: WVIXVWFHGTYRPJ-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.09
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline (CID 22921087) is 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline.

What is the SMILES notation for 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline?

The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline is CCCCCCCCCCC(c1ccc(N)cc1)c1ccc(C(C)c2ccc(C(CCCCCCCCCC)c3ccc(N)cc3)cc2)cc1.

What is the InChIKey of 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline?

The InChIKey is WVIXVWFHGTYRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N2/c1-4-6-8-10-12-14-16-18-20-47(43-30-34-45(49)35-31-43)41-26-22-39(23-27-41)38(3)40-24-28-42(29-25-40)48(44-32-36-46(50)37-33-44)21-19-17-15-13-11-9-7-5-2/h22-38,47-48H,4-21,49-50H2,1-3H3.

What are the key properties of 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline?

4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline has a molecular weight of 673.09 g/mol, XLogP of 14.33, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline is sourced from PubChem (CID 22921087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).