tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite

C111H177O3P — CID 88523920

IUPACtris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite
SMILESCCCCCCCCCCCC(CC)C(OP(OC(c1ccc(C)cc1C(C)(C)C)(c1ccc(C)cc1C(C)(C)C)C(CC)CCCCCCCCCCC)OC(c1ccc(C)cc1C(C)(C)C)(c1ccc(C)cc1C(C)(C)C)C(CC)CCCCCCCCCCC)(c1ccc(C)cc1C(C)(C)C)c1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C111H177O3P/c1-31-37-40-43-46-49-52-55-58-61-88(34-4)109(91-70-64-82(7)76-97(91)103(13,14)15,92-71-65-83(8)77-98(92)104(16,17)18)112-115(113-110(93-72-66-84(9)78-99(93)105(19,20)21,94-73-67-85(10)79-100(94)106(22,23)24)89(35-5)62-59-56-53-50-47-44-41-38-32-2)114-111(95-74-68-86(11)80-101(95)107(25,26)27,96-75-69-87(12)81-102(96)108(28,29)30)90(36-6)63-60-57-54-51-48-45-42-39-33-3/h64-81,88-90H,31-63H2,1-30H3
InChIKeyUZNDAKYCNJAZSJ-UHFFFAOYSA-N
MW1590.61 g/mol
LogP35.57
Rot. Bonds48

About tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite

tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite (PubChem CID 88523920) has the molecular formula C111H177O3P and a molecular weight of 1590.61 g/mol. Its IUPAC name is tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite.

Molecular Properties

Compound Nametris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite
PubChem CID88523920
Molecular FormulaC111H177O3P
Molecular Weight1590.61 g/mol
Exact Mass1589.34
IUPAC Nametris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite
SMILESCCCCCCCCCCCC(CC)C(OP(OC(c1ccc(C)cc1C(C)(C)C)(c1ccc(C)cc1C(C)(C)C)C(CC)CCCCCCCCCCC)OC(c1ccc(C)cc1C(C)(C)C)(c1ccc(C)cc1C(C)(C)C)C(CC)CCCCCCCCCCC)(c1ccc(C)cc1C(C)(C)C)c1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C111H177O3P/c1-31-37-40-43-46-49-52-55-58-61-88(34-4)109(91-70-64-82(7)76-97(91)103(13,14)15,92-71-65-83(8)77-98(92)104(16,17)18)112-115(113-110(93-72-66-84(9)78-99(93)105(19,20)21,94-73-67-85(10)79-100(94)106(22,23)24)89(35-5)62-59-56-53-50-47-44-41-38-32-2)114-111(95-74-68-86(11)80-101(95)107(25,26)27,96-75-69-87(12)81-102(96)108(28,29)30)90(36-6)63-60-57-54-51-48-45-42-39-33-3/h64-81,88-90H,31-63H2,1-30H3
InChIKeyUZNDAKYCNJAZSJ-UHFFFAOYSA-N
XLogP35.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001590.61
LogP ≤ 535.57
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

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CID 88523928
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(2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite
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1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane
CID 66671601
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
CID 87220853
(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;tris(2-nonylphenyl) phosphite
CID 160501939
tris[1-(2,4-ditert-butylphenyl)octyl] phosphite
CID 87455418
1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate)
CID 54348803
[(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite
CID 118674602
3-(trimethoxymethyl)undecane
CID 150552650
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene
CID 151715132

Frequently Asked Questions

What is the IUPAC name of tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite?
The IUPAC name of tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite (CID 88523920) is tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite.
What is the SMILES notation for tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite?
The canonical SMILES for tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite is CCCCCCCCCCCC(CC)C(OP(OC(c1ccc(C)cc1C(C)(C)C)(c1ccc(C)cc1C(C)(C)C)C(CC)CCCCCCCCCCC)OC(c1ccc(C)cc1C(C)(C)C)(c1ccc(C)cc1C(C)(C)C)C(CC)CCCCCCCCCCC)(c1ccc(C)cc1C(C)(C)C)c1ccc(C)cc1C(C)(C)C.
What is the InChIKey of tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite?
The InChIKey is UZNDAKYCNJAZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H177O3P/c1-31-37-40-43-46-49-52-55-58-61-88(34-4)109(91-70-64-82(7)76-97(91)103(13,14)15,92-71-65-83(8)77-98(92)104(16,17)18)112-115(113-110(93-72-66-84(9)78-99(93)105(19,20)21,94-73-67-85(10)79-100(94)106(22,23)24)89(35-5)62-59-56-53-50-47-44-41-38-32-2)114-111(95-74-68-86(11)80-101(95)107(25,26)27,96-75-69-87(12)81-102(96)108(28,29)30)90(36-6)63-60-57-54-51-48-45-42-39-33-3/h64-81,88-90H,31-63H2,1-30H3.
What are the key properties of tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite?
tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite has a molecular weight of 1590.61 g/mol, XLogP of 35.57, 48 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-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite is sourced from PubChem (CID 88523920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).