4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline

C43H42N2 — CID 18976911

About 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline

4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline (PubChem CID 18976911) has the molecular formula C43H42N2 and a molecular weight of 586.82 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
• PubChem CID: 18976911
• Molecular Formula: C43H42N2
• Molecular Weight: 586.82 g/mol
• Exact Mass: 586.33
• IUPAC Name: 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
• SMILES: Cc1cc(Cc2ccc(N)cc2)ccc1Cc1ccc(Cc2ccc(Cc3ccc(Cc4ccc(N)cc4)cc3C)cc2)cc1
• InChI: InChI=1S/C43H42N2/c1-30-23-38(26-34-13-19-42(44)20-14-34)11-17-40(30)28-36-7-3-32(4-8-36)25-33-5-9-37(10-6-33)29-41-18-12-39(24-31(41)2)27-35-15-21-43(45)22-16-35/h3-24H,25-29,44-45H2,1-2H3
• InChIKey: CITUPOGOFLNUGU-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.82
LogP ≤ 5	9.42
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': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline (CID 18976911) is 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline is Cc1cc(Cc2ccc(N)cc2)ccc1Cc1ccc(Cc2ccc(Cc3ccc(Cc4ccc(N)cc4)cc3C)cc2)cc1.

What is the InChIKey of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline?

The InChIKey is CITUPOGOFLNUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2/c1-30-23-38(26-34-13-19-42(44)20-14-34)11-17-40(30)28-36-7-3-32(4-8-36)25-33-5-9-37(10-6-33)29-41-18-12-39(24-31(41)2)27-35-15-21-43(45)22-16-35/h3-24H,25-29,44-45H2,1-2H3.

What are the key properties of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline?

4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline has a molecular weight of 586.82 g/mol, XLogP of 9.42, 10 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-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline is sourced from PubChem (CID 18976911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).