4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol

C55H77N5O4 — CID 122584882

About 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol

4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol (PubChem CID 122584882) has the molecular formula C55H77N5O4 and a molecular weight of 872.25 g/mol. Its IUPAC name is 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol.

Molecular Properties

• Compound Name: 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol
• PubChem CID: 122584882
• Molecular Formula: C55H77N5O4
• Molecular Weight: 872.25 g/mol
• Exact Mass: 871.60
• IUPAC Name: 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol
• SMILES: CC(C)CC(C)N(c1ccc(Nc2ccccc2)cc1)c1nc(OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc(OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
• InChI: InChI=1S/C55H77N5O4/c1-36(2)31-37(3)60(42-27-25-41(26-28-42)56-40-23-17-16-18-24-40)49-57-50(63-29-19-21-38-32-43(52(4,5)6)47(61)44(33-38)53(7,8)9)59-51(58-49)64-30-20-22-39-34-45(54(10,11)12)48(62)46(35-39)55(13,14)15/h16-18,23-28,32-37,56,61-62H,19-22,29-31H2,1-15H3
• InChIKey: BODWUTTXNGJDKK-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 112.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.25
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol?

The IUPAC name of 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol (CID 122584882) is 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol.

What is the SMILES notation for 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol?

The canonical SMILES for 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol is CC(C)CC(C)N(c1ccc(Nc2ccccc2)cc1)c1nc(OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc(OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.

What is the InChIKey of 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol?

The InChIKey is BODWUTTXNGJDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H77N5O4/c1-36(2)31-37(3)60(42-27-25-41(26-28-42)56-40-23-17-16-18-24-40)49-57-50(63-29-19-21-38-32-43(52(4,5)6)47(61)44(33-38)53(7,8)9)59-51(58-49)64-30-20-22-39-34-45(54(10,11)12)48(62)46(35-39)55(13,14)15/h16-18,23-28,32-37,56,61-62H,19-22,29-31H2,1-15H3.

What are the key properties of 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol?

4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol has a molecular weight of 872.25 g/mol, XLogP of 13.81, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 122584882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).