trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate

C29H44Na3O6P — CID 159744208

IUPACtrisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
SMILESCC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C29H44O2.3Na.H3O4P/c1-26(2,3)20-14-18(24(30)22(16-20)28(7,8)9)13-19-15-21(27(4,5)6)17-23(25(19)31)29(10,11)12;;;;1-5(2,3)4/h14-17,30-31H,13H2,1-12H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyNCVKVVLARBNMDH-UHFFFAOYSA-K
MW588.61 g/mol
LogP-3.93
Rot. Bonds2

About trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate

trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate (PubChem CID 159744208) has the molecular formula C29H44Na3O6P and a molecular weight of 588.61 g/mol. Its IUPAC name is trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate.

Molecular Properties

Compound Nametrisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
PubChem CID159744208
Molecular FormulaC29H44Na3O6P
Molecular Weight588.61 g/mol
Exact Mass588.26
IUPAC Nametrisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
SMILESCC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C29H44O2.3Na.H3O4P/c1-26(2,3)20-14-18(24(30)22(16-20)28(7,8)9)13-19-15-21(27(4,5)6)17-23(25(19)31)29(10,11)12;;;;1-5(2,3)4/h14-17,30-31H,13H2,1-12H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyNCVKVVLARBNMDH-UHFFFAOYSA-K
XLogP-3.93
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 5-3.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
CID 102146107
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride
CID 156861647
calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
CID 174104458
2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol
CID 10522420
acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol
CID 139127127
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one
CID 169276217

Frequently Asked Questions

What is the IUPAC name of trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate?
The IUPAC name of trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate (CID 159744208) is trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate.
What is the SMILES notation for trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate?
The canonical SMILES for trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate is CC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate?
The InChIKey is NCVKVVLARBNMDH-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H44O2.3Na.H3O4P/c1-26(2,3)20-14-18(24(30)22(16-20)28(7,8)9)13-19-15-21(27(4,5)6)17-23(25(19)31)29(10,11)12;;;;1-5(2,3)4/h14-17,30-31H,13H2,1-12H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3.
What are the key properties of trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate?
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate has a molecular weight of 588.61 g/mol, XLogP of -3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate is sourced from PubChem (CID 159744208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).