4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline

C56H84N2 — CID 22921197

About 4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline

4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline (PubChem CID 22921197) has the molecular formula C56H84N2 and a molecular weight of 785.30 g/mol. Its IUPAC name is 4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline
• PubChem CID: 22921197
• Molecular Formula: C56H84N2
• Molecular Weight: 785.30 g/mol
• Exact Mass: 784.66
• IUPAC Name: 4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline
• SMILES: CCCCCCCCCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCCc2ccc(C(CCCCCCCCC)c3ccc(N)cc3)cc2)cc1
• InChI: InChI=1S/C56H84N2/c1-3-5-7-9-15-21-25-29-55(51-39-43-53(57)44-40-51)49-35-31-47(32-36-49)27-23-19-17-13-11-12-14-18-20-24-28-48-33-37-50(38-34-48)56(52-41-45-54(58)46-42-52)30-26-22-16-10-8-6-4-2/h31-46,55-56H,3-30,57-58H2,1-2H3
• InChIKey: SEJVMAWTPWPCFD-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 33
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.30
LogP ≤ 5	17.08
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-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline?

The IUPAC name of 4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline (CID 22921197) is 4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline.

What is the SMILES notation for 4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline?

The canonical SMILES for 4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline is CCCCCCCCCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCCc2ccc(C(CCCCCCCCC)c3ccc(N)cc3)cc2)cc1.

What is the InChIKey of 4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline?

The InChIKey is SEJVMAWTPWPCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84N2/c1-3-5-7-9-15-21-25-29-55(51-39-43-53(57)44-40-51)49-35-31-47(32-36-49)27-23-19-17-13-11-12-14-18-20-24-28-48-33-37-50(38-34-48)56(52-41-45-54(58)46-42-52)30-26-22-16-10-8-6-4-2/h31-46,55-56H,3-30,57-58H2,1-2H3.

What are the key properties of 4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline?

4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline has a molecular weight of 785.30 g/mol, XLogP of 17.08, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline is sourced from PubChem (CID 22921197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).