4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline

C54H80N2 — CID 22920948

About 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline

4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline (PubChem CID 22920948) has the molecular formula C54H80N2 and a molecular weight of 757.25 g/mol. Its IUPAC name is 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline
• PubChem CID: 22920948
• Molecular Formula: C54H80N2
• Molecular Weight: 757.25 g/mol
• Exact Mass: 756.63
• IUPAC Name: 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline
• SMILES: CCCCCCc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1CCCCCC
• InChI: InChI=1S/C54H80N2/c1-3-5-7-21-27-51-43-47(41-45-31-37-53(55)38-32-45)29-35-49(51)25-23-19-17-15-13-11-9-10-12-14-16-18-20-24-26-50-36-30-48(42-46-33-39-54(56)40-34-46)44-52(50)28-22-8-6-4-2/h29-40,43-44H,3-28,41-42,55-56H2,1-2H3
• InChIKey: HONAVNBIYXDIGV-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.25
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline (CID 22920948) is 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline is CCCCCCc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1CCCCCC.

What is the InChIKey of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline?

The InChIKey is HONAVNBIYXDIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80N2/c1-3-5-7-21-27-51-43-47(41-45-31-37-53(55)38-32-45)29-35-49(51)25-23-19-17-15-13-11-9-10-12-14-16-18-20-24-26-50-36-30-48(42-46-33-39-54(56)40-34-46)44-52(50)28-22-8-6-4-2/h29-40,43-44H,3-28,41-42,55-56H2,1-2H3.

What are the key properties of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline?

4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline has a molecular weight of 757.25 g/mol, XLogP of 15.52, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline is sourced from PubChem (CID 22920948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).