[2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium

C90H153N3O7PS+ — CID 88787981

IUPAC[2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(O[P+](=O)Oc1c(Oc2nc(Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc(SCCCCCCCC)n2)cc(C(C)(C)C)cc1C(C)(C)C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C90H152N3O7PS/c1-22-25-28-31-34-36-38-40-42-44-46-48-50-52-54-57-60-90(71-65-72(86(10,11)12)78(94)73(66-71)87(13,14)15,61-58-55-53-51-49-47-45-43-41-39-37-35-32-29-26-23-2)100-101(96)99-80-75(89(19,20)21)64-70(85(7,8)9)68-77(80)98-82-91-81(92-83(93-82)102-62-59-56-33-30-27-24-3)97-76-67-69(84(4,5)6)63-74(79(76)95)88(16,17)18/h63-68H,22-62H2,1-21H3,(H-,94,95)/p+1
InChIKeyBBHARHHLXSPJSO-UHFFFAOYSA-O
MW1452.27 g/mol
LogP30.36
Rot. Bonds51

About [2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium

[2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium (PubChem CID 88787981) has the molecular formula C90H153N3O7PS+ and a molecular weight of 1452.27 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium
PubChem CID88787981
Molecular FormulaC90H153N3O7PS+
Molecular Weight1452.27 g/mol
Exact Mass1451.12
IUPAC Name[2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(O[P+](=O)Oc1c(Oc2nc(Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc(SCCCCCCCC)n2)cc(C(C)(C)C)cc1C(C)(C)C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C90H152N3O7PS/c1-22-25-28-31-34-36-38-40-42-44-46-48-50-52-54-57-60-90(71-65-72(86(10,11)12)78(94)73(66-71)87(13,14)15,61-58-55-53-51-49-47-45-43-41-39-37-35-32-29-26-23-2)100-101(96)99-80-75(89(19,20)21)64-70(85(7,8)9)68-77(80)98-82-91-81(92-83(93-82)102-62-59-56-33-30-27-24-3)97-76-67-69(84(4,5)6)63-74(79(76)95)88(16,17)18/h63-68H,22-62H2,1-21H3,(H-,94,95)/p+1
InChIKeyBBHARHHLXSPJSO-UHFFFAOYSA-O
XLogP30.36
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds51
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.27
LogP ≤ 530.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium?
The IUPAC name of [2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium (CID 88787981) is [2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium.
What is the SMILES notation for [2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium?
The canonical SMILES for [2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(O[P+](=O)Oc1c(Oc2nc(Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc(SCCCCCCCC)n2)cc(C(C)(C)C)cc1C(C)(C)C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium?
The InChIKey is BBHARHHLXSPJSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C90H152N3O7PS/c1-22-25-28-31-34-36-38-40-42-44-46-48-50-52-54-57-60-90(71-65-72(86(10,11)12)78(94)73(66-71)87(13,14)15,61-58-55-53-51-49-47-45-43-41-39-37-35-32-29-26-23-2)100-101(96)99-80-75(89(19,20)21)64-70(85(7,8)9)68-77(80)98-82-91-81(92-83(93-82)102-62-59-56-33-30-27-24-3)97-76-67-69(84(4,5)6)63-74(79(76)95)88(16,17)18/h63-68H,22-62H2,1-21H3,(H-,94,95)/p+1.
What are the key properties of [2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium?
[2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium has a molecular weight of 1452.27 g/mol, XLogP of 30.36, 51 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-[[4-(3,5-ditert-butyl-2-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]phenoxy]-[19-(3,5-ditert-butyl-4-hydroxyphenyl)heptatriacontan-19-yloxy]-oxophosphanium is sourced from PubChem (CID 88787981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).