2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol

C58H79NO2 — CID 58031312

About 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol

2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol (PubChem CID 58031312) has the molecular formula C58H79NO2 and a molecular weight of 822.27 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol
• PubChem CID: 58031312
• Molecular Formula: C58H79NO2
• Molecular Weight: 822.27 g/mol
• Exact Mass: 821.61
• IUPAC Name: 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol
• SMILES: CC(Cc1ccc(Cc2ccc(Cc3ccc(N(Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3)cc2)cc1)CC(C)(C)C
• InChI: InChI=1S/C58H79NO2/c1-39(36-54(2,3)4)29-40-17-19-41(20-18-40)30-42-21-23-43(24-22-42)31-44-25-27-47(28-26-44)59(37-45-32-48(55(5,6)7)52(60)49(33-45)56(8,9)10)38-46-34-50(57(11,12)13)53(61)51(35-46)58(14,15)16/h17-28,32-35,39,60-61H,29-31,36-38H2,1-16H3
• InChIKey: WPEFBRUZBUKIHK-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.27
LogP ≤ 5	15.29
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-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol?

The IUPAC name of 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol (CID 58031312) is 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol.

What is the SMILES notation for 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol?

The canonical SMILES for 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol is CC(Cc1ccc(Cc2ccc(Cc3ccc(N(Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3)cc2)cc1)CC(C)(C)C.

What is the InChIKey of 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol?

The InChIKey is WPEFBRUZBUKIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H79NO2/c1-39(36-54(2,3)4)29-40-17-19-41(20-18-40)30-42-21-23-43(24-22-42)31-44-25-27-47(28-26-44)59(37-45-32-48(55(5,6)7)52(60)49(33-45)56(8,9)10)38-46-34-50(57(11,12)13)53(61)51(35-46)58(14,15)16/h17-28,32-35,39,60-61H,29-31,36-38H2,1-16H3.

What are the key properties of 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol?

2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol has a molecular weight of 822.27 g/mol, XLogP of 15.29, 12 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-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol is sourced from PubChem (CID 58031312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).