4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline

C56H84N2 — CID 22920466

About 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline

4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline (PubChem CID 22920466) has the molecular formula C56H84N2 and a molecular weight of 785.30 g/mol. Its IUPAC name is 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline
• PubChem CID: 22920466
• Molecular Formula: C56H84N2
• Molecular Weight: 785.30 g/mol
• Exact Mass: 784.66
• IUPAC Name: 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline
• SMILES: CCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(CCCCCC)c2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1
• InChI: InChI=1S/C56H84N2/c1-4-7-10-13-15-17-19-21-24-27-55(50-37-41-53(57)42-38-50)48-31-29-46(30-32-48)45-52(26-23-12-9-6-3)47-33-35-49(36-34-47)56(51-39-43-54(58)44-40-51)28-25-22-20-18-16-14-11-8-5-2/h29-44,52,55-56H,4-28,45,57-58H2,1-3H3
• InChIKey: UIXORGVNLKQFNE-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.30
LogP ≤ 5	17.25
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-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline?

The IUPAC name of 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline (CID 22920466) is 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline.

What is the SMILES notation for 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline?

The canonical SMILES for 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline is CCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(CCCCCC)c2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1.

What is the InChIKey of 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline?

The InChIKey is UIXORGVNLKQFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84N2/c1-4-7-10-13-15-17-19-21-24-27-55(50-37-41-53(57)42-38-50)48-31-29-46(30-32-48)45-52(26-23-12-9-6-3)47-33-35-49(36-34-47)56(51-39-43-54(58)44-40-51)28-25-22-20-18-16-14-11-8-5-2/h29-44,52,55-56H,4-28,45,57-58H2,1-3H3.

What are the key properties of 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline?

4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline has a molecular weight of 785.30 g/mol, XLogP of 17.25, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]octyl]phenyl]dodecyl]aniline is sourced from PubChem (CID 22920466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).