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

C54H78O3 — CID 139646404

IUPAC4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol
SMILESCc1c(Cc2cc(CC(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(CC(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(CC(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C54H78O3/c1-31(2)19-40-22-37(28-46(49(40)55)52(10,11)12)25-43-34(7)44(26-38-23-41(20-32(3)4)50(56)47(29-38)53(13,14)15)36(9)45(35(43)8)27-39-24-42(21-33(5)6)51(57)48(30-39)54(16,17)18/h22-24,28-33,55-57H,19-21,25-27H2,1-18H3
InChIKeyPRUFAUYMXIUNOS-UHFFFAOYSA-N
MW775.21 g/mol
LogP13.99
Rot. Bonds12

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

4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol (PubChem CID 139646404) has the molecular formula C54H78O3 and a molecular weight of 775.21 g/mol. Its IUPAC name is 4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol.

Molecular Properties

Compound Name4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol
PubChem CID139646404
Molecular FormulaC54H78O3
Molecular Weight775.21 g/mol
Exact Mass774.60
IUPAC Name4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol
SMILESCc1c(Cc2cc(CC(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(CC(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(CC(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C54H78O3/c1-31(2)19-40-22-37(28-46(49(40)55)52(10,11)12)25-43-34(7)44(26-38-23-41(20-32(3)4)50(56)47(29-38)53(13,14)15)36(9)45(35(43)8)27-39-24-42(21-33(5)6)51(57)48(30-39)54(16,17)18/h22-24,28-33,55-57H,19-21,25-27H2,1-18H3
InChIKeyPRUFAUYMXIUNOS-UHFFFAOYSA-N
XLogP13.99
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.21
LogP ≤ 513.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549
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
2-tert-butyl-6-[2-[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]ethyl]-4-(2-methylpropyl)phenol
CID 19979422
2-tert-butyl-6-[2-[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]propyl]-4-(2-methylpropyl)phenol
CID 159566936
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
4-tert-butyl-2-methyl-5-(2-methylpropyl)phenol
CID 142267166
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol
CID 87994100
2-(2-aminopropyl)-6-tert-butyl-4-methylphenol
CID 117317029
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol?
The IUPAC name of 4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol (CID 139646404) is 4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol.
What is the SMILES notation for 4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol?
The canonical SMILES for 4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol is Cc1c(Cc2cc(CC(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(CC(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(CC(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol?
The InChIKey is PRUFAUYMXIUNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78O3/c1-31(2)19-40-22-37(28-46(49(40)55)52(10,11)12)25-43-34(7)44(26-38-23-41(20-32(3)4)50(56)47(29-38)53(13,14)15)36(9)45(35(43)8)27-39-24-42(21-33(5)6)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-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol?
4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol has a molecular weight of 775.21 g/mol, XLogP of 13.99, 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-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol is sourced from PubChem (CID 139646404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).