4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol

C54H78O4 — CID 71436346

About 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol

4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol (PubChem CID 71436346) has the molecular formula C54H78O4 and a molecular weight of 791.21 g/mol. Its IUPAC name is 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol.

Molecular Properties

• Compound Name: 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol
• PubChem CID: 71436346
• Molecular Formula: C54H78O4
• Molecular Weight: 791.21 g/mol
• Exact Mass: 790.59
• IUPAC Name: 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol
• SMILES: COc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C54H78O4/c1-31-36(22-33-25-39(49(3,4)5)45(55)40(26-33)50(6,7)8)32(2)38(24-35-29-43(53(15,16)17)47(57)44(30-35)54(18,19)20)48(58-21)37(31)23-34-27-41(51(9,10)11)46(56)42(28-34)52(12,13)14/h25-30,55-57H,22-24H2,1-21H3
• InChIKey: QDSWELIUCPGYMD-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.21
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol?

The IUPAC name of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol (CID 71436346) is 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol.

What is the SMILES notation for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol?

The canonical SMILES for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol is COc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol?

The InChIKey is QDSWELIUCPGYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78O4/c1-31-36(22-33-25-39(49(3,4)5)45(55)40(26-33)50(6,7)8)32(2)38(24-35-29-43(53(15,16)17)47(57)44(30-35)54(18,19)20)48(58-21)37(31)23-34-27-41(51(9,10)11)46(56)42(28-34)52(12,13)14/h25-30,55-57H,22-24H2,1-21H3.

What are the key properties of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol?

4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol has a molecular weight of 791.21 g/mol, XLogP of 13.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 71436346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).