4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline

C55H82N2 — CID 22920846

About 4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline

4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline (PubChem CID 22920846) has the molecular formula C55H82N2 and a molecular weight of 771.28 g/mol. Its IUPAC name is 4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline
• PubChem CID: 22920846
• Molecular Formula: C55H82N2
• Molecular Weight: 771.28 g/mol
• Exact Mass: 770.65
• IUPAC Name: 4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline
• SMILES: CCCCCCCCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCCCc2ccc(C(CCCCCCCC)c3ccc(N)cc3)cc2)cc1
• InChI: InChI=1S/C55H82N2/c1-3-5-7-9-20-24-28-54(50-38-42-52(56)43-39-50)48-34-30-46(31-35-48)26-22-18-16-14-12-11-13-15-17-19-23-27-47-32-36-49(37-33-47)55(29-25-21-10-8-6-4-2)51-40-44-53(57)45-41-51/h30-45,54-55H,3-29,56-57H2,1-2H3
• InChIKey: BHHZUAREAZUGQM-UHFFFAOYSA-N
• XLogP: 16.69
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 32
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.28
LogP ≤ 5	16.69
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-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline?

The IUPAC name of 4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline (CID 22920846) is 4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline.

What is the SMILES notation for 4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline?

The canonical SMILES for 4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline is CCCCCCCCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCCCc2ccc(C(CCCCCCCC)c3ccc(N)cc3)cc2)cc1.

What is the InChIKey of 4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline?

The InChIKey is BHHZUAREAZUGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H82N2/c1-3-5-7-9-20-24-28-54(50-38-42-52(56)43-39-50)48-34-30-46(31-35-48)26-22-18-16-14-12-11-13-15-17-19-23-27-47-32-36-49(37-33-47)55(29-25-21-10-8-6-4-2)51-40-44-53(57)45-41-51/h30-45,54-55H,3-29,56-57H2,1-2H3.

What are the key properties of 4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline?

4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline has a molecular weight of 771.28 g/mol, XLogP of 16.69, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline is sourced from PubChem (CID 22920846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).