tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite

C126H207O3P — CID 88523928

IUPACtris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite
SMILESCCCCCCCCCCC(CC)C(OP(OC(c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)C(CC)CCCCCCCCCC)OC(c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)C(CC)CCCCCCCCCC)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C126H207O3P/c1-43-49-52-55-58-61-64-67-70-91(46-4)124(100-79-73-94(112(7,8)9)85-106(100)118(25,26)27,101-80-74-95(113(10,11)12)86-107(101)119(28,29)30)127-130(128-125(92(47-5)71-68-65-62-59-56-53-50-44-2,102-81-75-96(114(13,14)15)87-108(102)120(31,32)33)103-82-76-97(115(16,17)18)88-109(103)121(34,35)36)129-126(93(48-6)72-69-66-63-60-57-54-51-45-3,104-83-77-98(116(19,20)21)89-110(104)122(37,38)39)105-84-78-99(117(22,23)24)90-111(105)123(40,41)42/h73-93H,43-72H2,1-42H3
InChIKeyVOXUZHOQWHFOBX-UHFFFAOYSA-N
MW1801.01 g/mol
LogP40.34
Rot. Bonds45

About tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite

tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite (PubChem CID 88523928) has the molecular formula C126H207O3P and a molecular weight of 1801.01 g/mol. Its IUPAC name is tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite.

Molecular Properties

Compound Nametris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite
PubChem CID88523928
Molecular FormulaC126H207O3P
Molecular Weight1801.01 g/mol
Exact Mass1799.58
IUPAC Nametris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite
SMILESCCCCCCCCCCC(CC)C(OP(OC(c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)C(CC)CCCCCCCCCC)OC(c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)C(CC)CCCCCCCCCC)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C126H207O3P/c1-43-49-52-55-58-61-64-67-70-91(46-4)124(100-79-73-94(112(7,8)9)85-106(100)118(25,26)27,101-80-74-95(113(10,11)12)86-107(101)119(28,29)30)127-130(128-125(92(47-5)71-68-65-62-59-56-53-50-44-2,102-81-75-96(114(13,14)15)87-108(102)120(31,32)33)103-82-76-97(115(16,17)18)88-109(103)121(34,35)36)129-126(93(48-6)72-69-66-63-60-57-54-51-45-3,104-83-77-98(116(19,20)21)89-110(104)122(37,38)39)105-84-78-99(117(22,23)24)90-111(105)123(40,41)42/h73-93H,43-72H2,1-42H3
InChIKeyVOXUZHOQWHFOBX-UHFFFAOYSA-N
XLogP40.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001801.01
LogP ≤ 540.34
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[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite
CID 88523920
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CID 87455418
tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite
CID 88523927
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite
CID 140616402
1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene
CID 170271485
1-(4-tert-butylphenyl)decan-1-amine
CID 65449130
1-(4-tert-butylphenyl)heptan-1-amine
CID 114752279
1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 174732520
3-(trimethoxymethyl)undecane
CID 150552650
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
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
CID 87220853

Frequently Asked Questions

What is the IUPAC name of tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite?
The IUPAC name of tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite (CID 88523928) is tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite.
What is the SMILES notation for tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite?
The canonical SMILES for tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite is CCCCCCCCCCC(CC)C(OP(OC(c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)C(CC)CCCCCCCCCC)OC(c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)C(CC)CCCCCCCCCC)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite?
The InChIKey is VOXUZHOQWHFOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H207O3P/c1-43-49-52-55-58-61-64-67-70-91(46-4)124(100-79-73-94(112(7,8)9)85-106(100)118(25,26)27,101-80-74-95(113(10,11)12)86-107(101)119(28,29)30)127-130(128-125(92(47-5)71-68-65-62-59-56-53-50-44-2,102-81-75-96(114(13,14)15)87-108(102)120(31,32)33)103-82-76-97(115(16,17)18)88-109(103)121(34,35)36)129-126(93(48-6)72-69-66-63-60-57-54-51-45-3,104-83-77-98(116(19,20)21)89-110(104)122(37,38)39)105-84-78-99(117(22,23)24)90-111(105)123(40,41)42/h73-93H,43-72H2,1-42H3.
What are the key properties of tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite?
tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite has a molecular weight of 1801.01 g/mol, XLogP of 40.34, 45 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite is sourced from PubChem (CID 88523928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).