4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline

C40H44N2 — CID 22919912

About 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline

4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline (PubChem CID 22919912) has the molecular formula C40H44N2 and a molecular weight of 552.81 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
• PubChem CID: 22919912
• Molecular Formula: C40H44N2
• Molecular Weight: 552.81 g/mol
• Exact Mass: 552.35
• IUPAC Name: 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
• SMILES: CCCCCCc1cc(Cc2ccc(Cc3ccc(Cc4ccc(N)cc4)cc3)cc2)ccc1Cc1ccc(N)cc1
• InChI: InChI=1S/C40H44N2/c1-2-3-4-5-6-37-29-36(15-20-38(37)28-35-18-23-40(42)24-19-35)27-33-13-11-31(12-14-33)25-30-7-9-32(10-8-30)26-34-16-21-39(41)22-17-34/h7-24,29H,2-6,25-28,41-42H2,1H3
• InChIKey: LVPHHBULQPDSND-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.81
LogP ≤ 5	9.34
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-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline?

The IUPAC name of 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline (CID 22919912) is 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline.

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

The canonical SMILES for 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline is CCCCCCc1cc(Cc2ccc(Cc3ccc(Cc4ccc(N)cc4)cc3)cc2)ccc1Cc1ccc(N)cc1.

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

The InChIKey is LVPHHBULQPDSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2/c1-2-3-4-5-6-37-29-36(15-20-38(37)28-35-18-23-40(42)24-19-35)27-33-13-11-31(12-14-33)25-30-7-9-32(10-8-30)26-34-16-21-39(41)22-17-34/h7-24,29H,2-6,25-28,41-42H2,1H3.

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

4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline has a molecular weight of 552.81 g/mol, XLogP of 9.34, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline is sourced from PubChem (CID 22919912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).