4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline

C48H68N2 — CID 22919636

About 4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline

4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline (PubChem CID 22919636) has the molecular formula C48H68N2 and a molecular weight of 673.09 g/mol. Its IUPAC name is 4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline
• PubChem CID: 22919636
• Molecular Formula: C48H68N2
• Molecular Weight: 673.09 g/mol
• Exact Mass: 672.54
• IUPAC Name: 4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline
• SMILES: CCCCCCCc1cc(CCCCCCCCc2ccc(Cc3ccc(N)cc3)c(CCCCCCC)c2)ccc1Cc1ccc(N)cc1
• InChI: InChI=1S/C48H68N2/c1-3-5-7-11-17-21-43-35-39(23-29-45(43)37-41-25-31-47(49)32-26-41)19-15-13-9-10-14-16-20-40-24-30-46(38-42-27-33-48(50)34-28-42)44(36-40)22-18-12-8-6-4-2/h23-36H,3-22,37-38,49-50H2,1-2H3
• InChIKey: UFCVDIBYZHVFHU-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.09
LogP ≤ 5	13.18
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-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline (CID 22919636) is 4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline is CCCCCCCc1cc(CCCCCCCCc2ccc(Cc3ccc(N)cc3)c(CCCCCCC)c2)ccc1Cc1ccc(N)cc1.

What is the InChIKey of 4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline?

The InChIKey is UFCVDIBYZHVFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N2/c1-3-5-7-11-17-21-43-35-39(23-29-45(43)37-41-25-31-47(49)32-26-41)19-15-13-9-10-14-16-20-40-24-30-46(38-42-27-33-48(50)34-28-42)44(36-40)22-18-12-8-6-4-2/h23-36H,3-22,37-38,49-50H2,1-2H3.

What are the key properties of 4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline?

4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline has a molecular weight of 673.09 g/mol, XLogP of 13.18, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline is sourced from PubChem (CID 22919636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).