2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol

C63H96O3 — CID 137459723

IUPAC2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
SMILESCCCCc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(CCCC)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(CCCC)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C63H96O3/c1-22-25-28-43-46(31-40-34-49(58(4,5)6)55(64)50(35-40)59(7,8)9)44(29-26-23-2)48(33-42-38-53(62(16,17)18)57(66)54(39-42)63(19,20)21)45(30-27-24-3)47(43)32-41-36-51(60(10,11)12)56(65)52(37-41)61(13,14)15/h34-39,64-66H,22-33H2,1-21H3
InChIKeyYFQRYKWVFDOAAF-UHFFFAOYSA-N
MW901.46 g/mol
LogP17.39
Rot. Bonds15

About 2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol

2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol (PubChem CID 137459723) has the molecular formula C63H96O3 and a molecular weight of 901.46 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
PubChem CID137459723
Molecular FormulaC63H96O3
Molecular Weight901.46 g/mol
Exact Mass900.74
IUPAC Name2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
SMILESCCCCc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(CCCC)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(CCCC)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C63H96O3/c1-22-25-28-43-46(31-40-34-49(58(4,5)6)55(64)50(35-40)59(7,8)9)44(29-26-23-2)48(33-42-38-53(62(16,17)18)57(66)54(39-42)63(19,20)21)45(30-27-24-3)47(43)32-41-36-51(60(10,11)12)56(65)52(37-41)61(13,14)15/h34-39,64-66H,22-33H2,1-21H3
InChIKeyYFQRYKWVFDOAAF-UHFFFAOYSA-N
XLogP17.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.46
LogP ≤ 517.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-butyl-2,6-ditert-butylphenol
CID 158079570
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[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol
CID 23046350
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol
CID 87994100
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
CID 160518697
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-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylsulfanylmethyl]-6-methylphenol
CID 87160979

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol (CID 137459723) is 2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol is CCCCc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(CCCC)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(CCCC)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol?
The InChIKey is YFQRYKWVFDOAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H96O3/c1-22-25-28-43-46(31-40-34-49(58(4,5)6)55(64)50(35-40)59(7,8)9)44(29-26-23-2)48(33-42-38-53(62(16,17)18)57(66)54(39-42)63(19,20)21)45(30-27-24-3)47(43)32-41-36-51(60(10,11)12)56(65)52(37-41)61(13,14)15/h34-39,64-66H,22-33H2,1-21H3.
What are the key properties of 2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol?
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol has a molecular weight of 901.46 g/mol, XLogP of 17.39, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol is sourced from PubChem (CID 137459723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).