4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol

C48H59NO — CID 58031325

About 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol

4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol (PubChem CID 58031325) has the molecular formula C48H59NO and a molecular weight of 666.01 g/mol. Its IUPAC name is 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol.

Molecular Properties

• Compound Name: 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol
• PubChem CID: 58031325
• Molecular Formula: C48H59NO
• Molecular Weight: 666.01 g/mol
• Exact Mass: 665.46
• IUPAC Name: 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol
• SMILES: CC(C)CC(C)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(Cc2ccc(Cc3ccc(Cc4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C48H59NO/c1-34(2)27-35(3)49(33-42-31-44(47(4,5)6)46(50)45(32-42)48(7,8)9)43-25-23-41(24-26-43)30-40-21-19-39(20-22-40)29-38-17-15-37(16-18-38)28-36-13-11-10-12-14-36/h10-26,31-32,34-35,50H,27-30,33H2,1-9H3
• InChIKey: BTUIKUKLNMGALT-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.01
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol?

The IUPAC name of 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol (CID 58031325) is 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol.

What is the SMILES notation for 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol?

The canonical SMILES for 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol is CC(C)CC(C)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(Cc2ccc(Cc3ccc(Cc4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol?

The InChIKey is BTUIKUKLNMGALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59NO/c1-34(2)27-35(3)49(33-42-31-44(47(4,5)6)46(50)45(32-42)48(7,8)9)43-25-23-41(24-26-43)30-40-21-19-39(20-22-40)29-38-17-15-37(16-18-38)28-36-13-11-10-12-14-36/h10-26,31-32,34-35,50H,27-30,33H2,1-9H3.

What are the key properties of 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol?

4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol has a molecular weight of 666.01 g/mol, XLogP of 12.20, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 58031325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).