4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol

C54H78O3 — CID 139646427

About 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol

4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol (PubChem CID 139646427) has the molecular formula C54H78O3 and a molecular weight of 775.21 g/mol. Its IUPAC name is 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol.

Molecular Properties

• Compound Name: 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol
• PubChem CID: 139646427
• Molecular Formula: C54H78O3
• Molecular Weight: 775.21 g/mol
• Exact Mass: 774.60
• IUPAC Name: 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol
• SMILES: CCC(C)c1cc(Cc2c(C)c(Cc3cc(C(C)CC)c(O)c(C(C)(C)C)c3)c(C)c(Cc3cc(C(C)CC)c(O)c(C(C)(C)C)c3)c2C)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C54H78O3/c1-19-31(4)40-22-37(28-46(49(40)55)52(10,11)12)25-43-34(7)44(26-38-23-41(32(5)20-2)50(56)47(29-38)53(13,14)15)36(9)45(35(43)8)27-39-24-42(33(6)21-3)51(57)48(30-39)54(16,17)18/h22-24,28-33,55-57H,19-21,25-27H2,1-18H3
• InChIKey: MTJLYWPXRAQOHZ-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.21
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol?

The IUPAC name of 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol (CID 139646427) is 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol.

What is the SMILES notation for 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol?

The canonical SMILES for 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol is CCC(C)c1cc(Cc2c(C)c(Cc3cc(C(C)CC)c(O)c(C(C)(C)C)c3)c(C)c(Cc3cc(C(C)CC)c(O)c(C(C)(C)C)c3)c2C)cc(C(C)(C)C)c1O.

What is the InChIKey of 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol?

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

What are the key properties of 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol?

4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol has a molecular weight of 775.21 g/mol, XLogP of 14.93, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol is sourced from PubChem (CID 139646427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).