4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid

C93H129N3O15 — CID 168860794

IUPAC4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid
SMILESCC(C)(C)c1cc(Cc2cc(CC(CCn3c(=O)n(CCC(Cc4cc(Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c(O)c(C(C)(C)C)c4)C(=O)O)c(=O)n(CCC(Cc4cc(Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c(O)c(C(C)(C)C)c4)C(=O)O)c3=O)C(=O)O)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C93H129N3O15/c1-85(2,3)64-46-61(76(100)70(49-64)91(19,20)21)43-58-37-52(40-67(73(58)97)88(10,11)12)34-55(79(103)104)28-31-94-82(109)95(32-29-56(80(105)106)35-53-38-59(74(98)68(41-53)89(13,14)15)44-62-47-65(86(4,5)6)50-71(77(62)101)92(22,23)24)84(111)96(83(94)110)33-30-57(81(107)108)36-54-39-60(75(99)69(42-54)90(16,17)18)45-63-48-66(87(7,8)9)51-72(78(63)102)93(25,26)27/h37-42,46-51,55-57,97-102H,28-36,43-45H2,1-27H3,(H,103,104)(H,105,106)(H,107,108)
InChIKeyMZOFWNCWGXQCCR-UHFFFAOYSA-N
MW1529.06 g/mol
LogP17.86
Rot. Bonds24

About 4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid

4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid (PubChem CID 168860794) has the molecular formula C93H129N3O15 and a molecular weight of 1529.06 g/mol. Its IUPAC name is 4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid.

Molecular Properties

Compound Name4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid
PubChem CID168860794
Molecular FormulaC93H129N3O15
Molecular Weight1529.06 g/mol
Exact Mass1527.94
IUPAC Name4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid
SMILESCC(C)(C)c1cc(Cc2cc(CC(CCn3c(=O)n(CCC(Cc4cc(Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c(O)c(C(C)(C)C)c4)C(=O)O)c(=O)n(CCC(Cc4cc(Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c(O)c(C(C)(C)C)c4)C(=O)O)c3=O)C(=O)O)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C93H129N3O15/c1-85(2,3)64-46-61(76(100)70(49-64)91(19,20)21)43-58-37-52(40-67(73(58)97)88(10,11)12)34-55(79(103)104)28-31-94-82(109)95(32-29-56(80(105)106)35-53-38-59(74(98)68(41-53)89(13,14)15)44-62-47-65(86(4,5)6)50-71(77(62)101)92(22,23)24)84(111)96(83(94)110)33-30-57(81(107)108)36-54-39-60(75(99)69(42-54)90(16,17)18)45-63-48-66(87(7,8)9)51-72(78(63)102)93(25,26)27/h37-42,46-51,55-57,97-102H,28-36,43-45H2,1-27H3,(H,103,104)(H,105,106)(H,107,108)
InChIKeyMZOFWNCWGXQCCR-UHFFFAOYSA-N
XLogP17.86
TPSA299.28 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001529.06
LogP ≤ 517.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid with MolForge

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Related Compounds

2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 11671861
calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
CID 174104458
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride
CID 156861647
1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one
CID 169276217
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine
CID 175314095
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol
CID 158722292

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid?
The IUPAC name of 4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid (CID 168860794) is 4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid.
What is the SMILES notation for 4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid?
The canonical SMILES for 4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid is CC(C)(C)c1cc(Cc2cc(CC(CCn3c(=O)n(CCC(Cc4cc(Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c(O)c(C(C)(C)C)c4)C(=O)O)c(=O)n(CCC(Cc4cc(Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c(O)c(C(C)(C)C)c4)C(=O)O)c3=O)C(=O)O)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid?
The InChIKey is MZOFWNCWGXQCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H129N3O15/c1-85(2,3)64-46-61(76(100)70(49-64)91(19,20)21)43-58-37-52(40-67(73(58)97)88(10,11)12)34-55(79(103)104)28-31-94-82(109)95(32-29-56(80(105)106)35-53-38-59(74(98)68(41-53)89(13,14)15)44-62-47-65(86(4,5)6)50-71(77(62)101)92(22,23)24)84(111)96(83(94)110)33-30-57(81(107)108)36-54-39-60(75(99)69(42-54)90(16,17)18)45-63-48-66(87(7,8)9)51-72(78(63)102)93(25,26)27/h37-42,46-51,55-57,97-102H,28-36,43-45H2,1-27H3,(H,103,104)(H,105,106)(H,107,108).
What are the key properties of 4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid?
4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid has a molecular weight of 1529.06 g/mol, XLogP of 17.86, 24 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid is sourced from PubChem (CID 168860794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).