tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite

C111H171O3P — CID 140616402

IUPACtris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite
SMILESC=CC(C)(C)c1ccc(C(CCCCCC)(COP(OCC(CCCCCC)(c2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(C(C)(C)C=C)cc2C(C)(C)C)OCC(CCCCCC)(c2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(C(C)(C)C=C)cc2C(C)(C)C)c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C111H171O3P/c1-40-46-49-52-67-109(85-61-55-79(97(7,8)9)70-91(85)100(16,17)18,88-64-58-82(106(34,35)43-4)73-94(88)103(25,26)27)76-112-115(113-77-110(68-53-50-47-41-2,86-62-56-80(98(10,11)12)71-92(86)101(19,20)21)89-65-59-83(107(36,37)44-5)74-95(89)104(28,29)30)114-78-111(69-54-51-48-42-3,87-63-57-81(99(13,14)15)72-93(87)102(22,23)24)90-66-60-84(108(38,39)45-6)75-96(90)105(31,32)33/h43-45,55-66,70-75H,4-6,40-42,46-54,67-69,76-78H2,1-3,7-39H3
InChIKeyVATYJENCXMLXJO-UHFFFAOYSA-N
MW1584.56 g/mol
LogP33.20
Rot. Bonds36

About tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite

tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite (PubChem CID 140616402) has the molecular formula C111H171O3P and a molecular weight of 1584.56 g/mol. Its IUPAC name is tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite.

Molecular Properties

Compound Nametris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite
PubChem CID140616402
Molecular FormulaC111H171O3P
Molecular Weight1584.56 g/mol
Exact Mass1583.30
IUPAC Nametris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite
SMILESC=CC(C)(C)c1ccc(C(CCCCCC)(COP(OCC(CCCCCC)(c2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(C(C)(C)C=C)cc2C(C)(C)C)OCC(CCCCCC)(c2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(C(C)(C)C=C)cc2C(C)(C)C)c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C111H171O3P/c1-40-46-49-52-67-109(85-61-55-79(97(7,8)9)70-91(85)100(16,17)18,88-64-58-82(106(34,35)43-4)73-94(88)103(25,26)27)76-112-115(113-77-110(68-53-50-47-41-2,86-62-56-80(98(10,11)12)71-92(86)101(19,20)21)89-65-59-83(107(36,37)44-5)74-95(89)104(28,29)30)114-78-111(69-54-51-48-42-3,87-63-57-81(99(13,14)15)72-93(87)102(22,23)24)90-66-60-84(108(38,39)45-6)75-96(90)105(31,32)33/h43-45,55-66,70-75H,4-6,40-42,46-54,67-69,76-78H2,1-3,7-39H3
InChIKeyVATYJENCXMLXJO-UHFFFAOYSA-N
XLogP33.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001584.56
LogP ≤ 533.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite
CID 88523927
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-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
CID 141015068
4-[2-(4-hydroxy-3-prop-2-enylphenyl)nonan-2-yl]-2-prop-2-enylphenol
CID 139760589
sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate
CID 158188636
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
CID 143036156
CID 143036156

Frequently Asked Questions

What is the IUPAC name of tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite?
The IUPAC name of tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite (CID 140616402) is tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite.
What is the SMILES notation for tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite?
The canonical SMILES for tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite is C=CC(C)(C)c1ccc(C(CCCCCC)(COP(OCC(CCCCCC)(c2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(C(C)(C)C=C)cc2C(C)(C)C)OCC(CCCCCC)(c2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(C(C)(C)C=C)cc2C(C)(C)C)c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite?
The InChIKey is VATYJENCXMLXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H171O3P/c1-40-46-49-52-67-109(85-61-55-79(97(7,8)9)70-91(85)100(16,17)18,88-64-58-82(106(34,35)43-4)73-94(88)103(25,26)27)76-112-115(113-77-110(68-53-50-47-41-2,86-62-56-80(98(10,11)12)71-92(86)101(19,20)21)89-65-59-83(107(36,37)44-5)74-95(89)104(28,29)30)114-78-111(69-54-51-48-42-3,87-63-57-81(99(13,14)15)72-93(87)102(22,23)24)90-66-60-84(108(38,39)45-6)75-96(90)105(31,32)33/h43-45,55-66,70-75H,4-6,40-42,46-54,67-69,76-78H2,1-3,7-39H3.
What are the key properties of tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite?
tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite has a molecular weight of 1584.56 g/mol, XLogP of 33.20, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite is sourced from PubChem (CID 140616402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).