tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite

C126H207O3P — CID 88523927

IUPACtris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite
SMILESCCCCCCCCCCCCC(COP(OCC(CCCCCCCCCCCC)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)OCC(CCCCCCCCCCCC)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C126H207O3P/c1-40-43-46-49-52-55-58-61-64-67-82-124(100-76-70-94(112(4,5)6)85-106(100)118(22,23)24,101-77-71-95(113(7,8)9)86-107(101)119(25,26)27)91-127-130(128-92-125(83-68-65-62-59-56-53-50-47-44-41-2,102-78-72-96(114(10,11)12)87-108(102)120(28,29)30)103-79-73-97(115(13,14)15)88-109(103)121(31,32)33)129-93-126(84-69-66-63-60-57-54-51-48-45-42-3,104-80-74-98(116(16,17)18)89-110(104)122(34,35)36)105-81-75-99(117(19,20)21)90-111(105)123(37,38)39/h70-81,85-90H,40-69,82-84,91-93H2,1-39H3
InChIKeyZVJRTADMNIZJLL-UHFFFAOYSA-N
MW1801.01 g/mol
LogP39.72
Rot. Bonds48

About tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite

tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite (PubChem CID 88523927) has the molecular formula C126H207O3P and a molecular weight of 1801.01 g/mol. Its IUPAC name is tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite.

Molecular Properties

Compound Nametris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite
PubChem CID88523927
Molecular FormulaC126H207O3P
Molecular Weight1801.01 g/mol
Exact Mass1799.58
IUPAC Nametris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite
SMILESCCCCCCCCCCCCC(COP(OCC(CCCCCCCCCCCC)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)OCC(CCCCCCCCCCCC)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C126H207O3P/c1-40-43-46-49-52-55-58-61-64-67-82-124(100-76-70-94(112(4,5)6)85-106(100)118(22,23)24,101-77-71-95(113(7,8)9)86-107(101)119(25,26)27)91-127-130(128-92-125(83-68-65-62-59-56-53-50-47-44-41-2,102-78-72-96(114(10,11)12)87-108(102)120(28,29)30)103-79-73-97(115(13,14)15)88-109(103)121(31,32)33)129-93-126(84-69-66-63-60-57-54-51-48-45-42-3,104-80-74-98(116(16,17)18)89-110(104)122(34,35)36)105-81-75-99(117(19,20)21)90-111(105)123(37,38)39/h70-81,85-90H,40-69,82-84,91-93H2,1-39H3
InChIKeyZVJRTADMNIZJLL-UHFFFAOYSA-N
XLogP39.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001801.01
LogP ≤ 539.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite
CID 140616402
tris[1-(2,4-ditert-butylphenyl)octyl] phosphite
CID 87455418
tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite
CID 88523928
2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
CID 139824967
2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol
CID 139708321
(4-tert-butylphenyl) didodecyl phosphite
CID 59608946
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159399027
bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane
CID 141397811
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
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 160608742
bis(2,4-ditert-butylphenyl) octyl phosphate
CID 159721323

Frequently Asked Questions

What is the IUPAC name of tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite?
The IUPAC name of tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite (CID 88523927) is tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite.
What is the SMILES notation for tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite?
The canonical SMILES for tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite is CCCCCCCCCCCCC(COP(OCC(CCCCCCCCCCCC)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)OCC(CCCCCCCCCCCC)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite?
The InChIKey is ZVJRTADMNIZJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H207O3P/c1-40-43-46-49-52-55-58-61-64-67-82-124(100-76-70-94(112(4,5)6)85-106(100)118(22,23)24,101-77-71-95(113(7,8)9)86-107(101)119(25,26)27)91-127-130(128-92-125(83-68-65-62-59-56-53-50-47-44-41-2,102-78-72-96(114(10,11)12)87-108(102)120(28,29)30)103-79-73-97(115(13,14)15)88-109(103)121(31,32)33)129-93-126(84-69-66-63-60-57-54-51-48-45-42-3,104-80-74-98(116(16,17)18)89-110(104)122(34,35)36)105-81-75-99(117(19,20)21)90-111(105)123(37,38)39/h70-81,85-90H,40-69,82-84,91-93H2,1-39H3.
What are the key properties of tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite?
tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite has a molecular weight of 1801.01 g/mol, XLogP of 39.72, 48 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite is sourced from PubChem (CID 88523927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).