23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid

C59H113O4P — CID 88736278

IUPAC23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(O)O
InChIInChI=1S/C59H113O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-59(64(61,62)63,53-51-54(57(3,4)5)56(60)55(52-53)58(6,7)8)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h51-52,60H,9-50H2,1-8H3,(H2,61,62,63)
InChIKeyFHRJTSZQIZAQIG-UHFFFAOYSA-N
MW917.52 g/mol
LogP20.78
Rot. Bonds44

About 23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid

23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid (PubChem CID 88736278) has the molecular formula C59H113O4P and a molecular weight of 917.52 g/mol. Its IUPAC name is 23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid.

Molecular Properties

Compound Name23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid
PubChem CID88736278
Molecular FormulaC59H113O4P
Molecular Weight917.52 g/mol
Exact Mass916.84
IUPAC Name23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(O)O
InChIInChI=1S/C59H113O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-59(64(61,62)63,53-51-54(57(3,4)5)56(60)55(52-53)58(6,7)8)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h51-52,60H,9-50H2,1-8H3,(H2,61,62,63)
InChIKeyFHRJTSZQIZAQIG-UHFFFAOYSA-N
XLogP20.78
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.52
LogP ≤ 520.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate
CID 140995157
2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate
CID 174888546
2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol
CID 87459267
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid
CID 175982044
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol
CID 139825092
2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
CID 10941338

Frequently Asked Questions

What is the IUPAC name of 23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid?
The IUPAC name of 23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid (CID 88736278) is 23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid.
What is the SMILES notation for 23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid?
The canonical SMILES for 23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(O)O.
What is the InChIKey of 23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid?
The InChIKey is FHRJTSZQIZAQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H113O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-59(64(61,62)63,53-51-54(57(3,4)5)56(60)55(52-53)58(6,7)8)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h51-52,60H,9-50H2,1-8H3,(H2,61,62,63).
What are the key properties of 23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid?
23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid has a molecular weight of 917.52 g/mol, XLogP of 20.78, 44 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid is sourced from PubChem (CID 88736278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).