4-[1-[4-[2-[4-[1-(4-aminophenyl)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline

C59H90N2 — CID 22919819

About 4-[1-[4-[2-[4-[1-(4-aminophenyl)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline

4-[1-[4-[2-[4-[1-(4-aminophenyl)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline (PubChem CID 22919819) has the molecular formula C59H90N2 and a molecular weight of 827.38 g/mol. Its IUPAC name is 4-[1-[4-[2-[4-[1-(4-aminophenyl)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[4-[1-(4-aminophenyl)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline
• PubChem CID: 22919819
• Molecular Formula: C59H90N2
• Molecular Weight: 827.38 g/mol
• Exact Mass: 826.71
• IUPAC Name: 4-[1-[4-[2-[4-[1-(4-aminophenyl)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline
• SMILES: CCCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(CCCCCCC)c2ccc(C(CCCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1
• InChI: InChI=1S/C59H90N2/c1-4-7-10-13-15-17-19-21-24-27-30-58(53-40-44-56(60)45-41-53)51-34-32-49(33-35-51)48-55(29-26-23-12-9-6-3)50-36-38-52(39-37-50)59(54-42-46-57(61)47-43-54)31-28-25-22-20-18-16-14-11-8-5-2/h32-47,55,58-59H,4-31,48,60-61H2,1-3H3
• InChIKey: ONXOFYQTEQPZBM-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.38
LogP ≤ 5	18.42
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)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline?

The IUPAC name of 4-[1-[4-[2-[4-[1-(4-aminophenyl)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline (CID 22919819) is 4-[1-[4-[2-[4-[1-(4-aminophenyl)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline.

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

The canonical SMILES for 4-[1-[4-[2-[4-[1-(4-aminophenyl)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline is CCCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(CCCCCCC)c2ccc(C(CCCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1.

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

The InChIKey is ONXOFYQTEQPZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H90N2/c1-4-7-10-13-15-17-19-21-24-27-30-58(53-40-44-56(60)45-41-53)51-34-32-49(33-35-51)48-55(29-26-23-12-9-6-3)50-36-38-52(39-37-50)59(54-42-46-57(61)47-43-54)31-28-25-22-20-18-16-14-11-8-5-2/h32-47,55,58-59H,4-31,48,60-61H2,1-3H3.

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

4-[1-[4-[2-[4-[1-(4-aminophenyl)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline has a molecular weight of 827.38 g/mol, XLogP of 18.42, 35 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)tridecyl]phenyl]nonyl]phenyl]tridecyl]aniline is sourced from PubChem (CID 22919819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).