4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol

C54H78O3 — CID 118513751

About 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol

4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol (PubChem CID 118513751) has the molecular formula C54H78O3 and a molecular weight of 775.22 g/mol. Its IUPAC name is 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol.

Molecular Properties

• Compound Name: 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol
• PubChem CID: 118513751
• Molecular Formula: C54H78O3
• Molecular Weight: 775.22 g/mol
• Exact Mass: 774.60
• IUPAC Name: 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol
• SMILES: Cc1c(Cc2cc(CC(C)C)c(O)c(CC(C)C)c2)c(C)c(Cc2cc(CC(C)C)c(O)c(CC(C)C)c2)c(C)c1Cc1cc(CC(C)C)c(O)c(CC(C)C)c1
• InChI: InChI=1S/C54H78O3/c1-31(2)16-43-22-40(23-44(52(43)55)17-32(3)4)28-49-37(13)50(29-41-24-45(18-33(5)6)53(56)46(25-41)19-34(7)8)39(15)51(38(49)14)30-42-26-47(20-35(9)10)54(57)48(27-42)21-36(11)12/h22-27,31-36,55-57H,16-21,28-30H2,1-15H3
• InChIKey: JSZJXAALQJSNIS-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.22
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol?

The IUPAC name of 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol (CID 118513751) is 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol.

What is the SMILES notation for 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol?

The canonical SMILES for 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol is Cc1c(Cc2cc(CC(C)C)c(O)c(CC(C)C)c2)c(C)c(Cc2cc(CC(C)C)c(O)c(CC(C)C)c2)c(C)c1Cc1cc(CC(C)C)c(O)c(CC(C)C)c1.

What is the InChIKey of 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol?

The InChIKey is JSZJXAALQJSNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78O3/c1-31(2)16-43-22-40(23-44(52(43)55)17-32(3)4)28-49-37(13)50(29-41-24-45(18-33(5)6)53(56)46(25-41)19-34(7)8)39(15)51(38(49)14)30-42-26-47(20-35(9)10)54(57)48(27-42)21-36(11)12/h22-27,31-36,55-57H,16-21,28-30H2,1-15H3.

What are the key properties of 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol?

4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol has a molecular weight of 775.22 g/mol, XLogP of 13.69, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-bis[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2,6-bis(2-methylpropyl)phenol is sourced from PubChem (CID 118513751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).