2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]phenyl]methyl]anilino]methyl]phenol

C55H74N2O — CID 58031303

About 2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]phenyl]methyl]anilino]methyl]phenol

2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]phenyl]methyl]anilino]methyl]phenol (PubChem CID 58031303) has the molecular formula C55H74N2O and a molecular weight of 779.21 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]phenyl]methyl]anilino]methyl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]phenyl]methyl]anilino]methyl]phenol
• PubChem CID: 58031303
• Molecular Formula: C55H74N2O
• Molecular Weight: 779.21 g/mol
• Exact Mass: 778.58
• IUPAC Name: 2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]phenyl]methyl]anilino]methyl]phenol
• SMILES: CC(C)CC(C)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(Cc2ccc(Nc3ccc(Cc4ccc(CC(C)CC(C)(C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C55H74N2O/c1-38(2)30-40(4)57(37-46-34-50(54(8,9)10)52(58)51(35-46)55(11,12)13)49-28-22-45(23-29-49)33-44-20-26-48(27-21-44)56-47-24-18-43(19-25-47)32-42-16-14-41(15-17-42)31-39(3)36-53(5,6)7/h14-29,34-35,38-40,56,58H,30-33,36-37H2,1-13H3
• InChIKey: RWUJODCXSUGKHR-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.21
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]phenyl]methyl]anilino]methyl]phenol (CID 58031303) is 2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]phenyl]methyl]anilino]methyl]phenol.

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

The canonical SMILES for 2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]phenyl]methyl]anilino]methyl]phenol is CC(C)CC(C)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(Cc2ccc(Nc3ccc(Cc4ccc(CC(C)CC(C)(C)C)cc4)cc3)cc2)cc1.

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

The InChIKey is RWUJODCXSUGKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74N2O/c1-38(2)30-40(4)57(37-46-34-50(54(8,9)10)52(58)51(35-46)55(11,12)13)49-28-22-45(23-29-49)33-44-20-26-48(27-21-44)56-47-24-18-43(19-25-47)32-42-16-14-41(15-17-42)31-39(3)36-53(5,6)7/h14-29,34-35,38-40,56,58H,30-33,36-37H2,1-13H3.

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

2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]phenyl]methyl]anilino]methyl]phenol has a molecular weight of 779.21 g/mol, XLogP of 14.97, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]phenyl]methyl]anilino]methyl]phenol is sourced from PubChem (CID 58031303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).