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

C56H84N2 — CID 22919252

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

4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline (PubChem CID 22919252) has the molecular formula C56H84N2 and a molecular weight of 785.30 g/mol. Its IUPAC name is 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline
• PubChem CID: 22919252
• Molecular Formula: C56H84N2
• Molecular Weight: 785.30 g/mol
• Exact Mass: 784.66
• IUPAC Name: 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline
• SMILES: CCCCCCCc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1CCCCCCC
• InChI: InChI=1S/C56H84N2/c1-3-5-7-19-25-29-53-45-49(43-47-33-39-55(57)40-34-47)31-37-51(53)27-23-21-17-15-13-11-9-10-12-14-16-18-22-24-28-52-38-32-50(44-48-35-41-56(58)42-36-48)46-54(52)30-26-20-8-6-4-2/h31-42,45-46H,3-30,43-44,57-58H2,1-2H3
• InChIKey: CKJRHHAAEYNJSG-UHFFFAOYSA-N
• XLogP: 16.31
• 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	16.31
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-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline (CID 22919252) is 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline.

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

The canonical SMILES for 4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline is CCCCCCCc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1CCCCCCC.

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

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

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

4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline has a molecular weight of 785.30 g/mol, XLogP of 16.31, 33 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-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline is sourced from PubChem (CID 22919252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).