tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate

C153H285O7P — CID 88767007

IUPACtris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCc1c(COP(=O)(OCc2c(CCCCCCCCCCCCCCCCCC)c(C(C)(C)C)c(O)c(C(C)(C)C)c2CCCCCCCCCCCCCCCCCC)OCc2c(CCCCCCCCCCCCCCCCCC)c(C(C)(C)C)c(O)c(C(C)(C)C)c2CCCCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCCCC)c(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C153H285O7P/c1-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109-115-121-130-136(131(140(149(10,11)12)145(154)139(130)148(7,8)9)122-116-110-104-98-92-86-80-74-68-62-56-50-44-38-32-26-2)127-158-161(157,159-128-137-132(123-117-111-105-99-93-87-81-75-69-63-57-51-45-39-33-27-3)141(150(13,14)15)146(155)142(151(16,17)18)133(137)124-118-112-106-100-94-88-82-76-70-64-58-52-46-40-34-28-4)160-129-138-134(125-119-113-107-101-95-89-83-77-71-65-59-53-47-41-35-29-5)143(152(19,20)21)147(156)144(153(22,23)24)135(138)126-120-114-108-102-96-90-84-78-72-66-60-54-48-42-36-30-6/h154-156H,25-129H2,1-24H3
InChIKeyJYOPLQGUAVYDNK-UHFFFAOYSA-N
MW2267.93 g/mol
LogP53.47
Rot. Bonds111

About tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate

tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate (PubChem CID 88767007) has the molecular formula C153H285O7P and a molecular weight of 2267.93 g/mol. Its IUPAC name is tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate.

Molecular Properties

Compound Nametris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate
PubChem CID88767007
Molecular FormulaC153H285O7P
Molecular Weight2267.93 g/mol
Exact Mass2266.17
IUPAC Nametris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCc1c(COP(=O)(OCc2c(CCCCCCCCCCCCCCCCCC)c(C(C)(C)C)c(O)c(C(C)(C)C)c2CCCCCCCCCCCCCCCCCC)OCc2c(CCCCCCCCCCCCCCCCCC)c(C(C)(C)C)c(O)c(C(C)(C)C)c2CCCCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCCCC)c(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C153H285O7P/c1-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109-115-121-130-136(131(140(149(10,11)12)145(154)139(130)148(7,8)9)122-116-110-104-98-92-86-80-74-68-62-56-50-44-38-32-26-2)127-158-161(157,159-128-137-132(123-117-111-105-99-93-87-81-75-69-63-57-51-45-39-33-27-3)141(150(13,14)15)146(155)142(151(16,17)18)133(137)124-118-112-106-100-94-88-82-76-70-64-58-52-46-40-34-28-4)160-129-138-134(125-119-113-107-101-95-89-83-77-71-65-59-53-47-41-35-29-5)143(152(19,20)21)147(156)144(153(22,23)24)135(138)126-120-114-108-102-96-90-84-78-72-66-60-54-48-42-36-30-6/h154-156H,25-129H2,1-24H3
InChIKeyJYOPLQGUAVYDNK-UHFFFAOYSA-N
XLogP53.47
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds111
Heavy Atoms161
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002267.93
LogP ≤ 553.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate
CID 175024052
(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
CID 20506876
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)
CID 173427631
bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel
CID 88782473
3,5-ditert-butyl-2-ethyl-4-hydroxy-6-octylsulfanylbenzoic acid
CID 87698591
(2,3,4,5,6-pentakis-decylphenyl)phosphonic acid
CID 87649231
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
2,3-ditert-butyl-6-octylphenol
CID 101292747
2-hexyl-3,5,6-trimethylbenzene-1,4-diol
CID 54410665
4-tert-butyl-2,3-dioctadecylphenol
CID 22446922

Frequently Asked Questions

What is the IUPAC name of tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate?
The IUPAC name of tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate (CID 88767007) is tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate.
What is the SMILES notation for tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate?
The canonical SMILES for tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate is CCCCCCCCCCCCCCCCCCc1c(COP(=O)(OCc2c(CCCCCCCCCCCCCCCCCC)c(C(C)(C)C)c(O)c(C(C)(C)C)c2CCCCCCCCCCCCCCCCCC)OCc2c(CCCCCCCCCCCCCCCCCC)c(C(C)(C)C)c(O)c(C(C)(C)C)c2CCCCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCCCC)c(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate?
The InChIKey is JYOPLQGUAVYDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C153H285O7P/c1-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109-115-121-130-136(131(140(149(10,11)12)145(154)139(130)148(7,8)9)122-116-110-104-98-92-86-80-74-68-62-56-50-44-38-32-26-2)127-158-161(157,159-128-137-132(123-117-111-105-99-93-87-81-75-69-63-57-51-45-39-33-27-3)141(150(13,14)15)146(155)142(151(16,17)18)133(137)124-118-112-106-100-94-88-82-76-70-64-58-52-46-40-34-28-4)160-129-138-134(125-119-113-107-101-95-89-83-77-71-65-59-53-47-41-35-29-5)143(152(19,20)21)147(156)144(153(22,23)24)135(138)126-120-114-108-102-96-90-84-78-72-66-60-54-48-42-36-30-6/h154-156H,25-129H2,1-24H3.
What are the key properties of tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate?
tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate has a molecular weight of 2267.93 g/mol, XLogP of 53.47, 111 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate is sourced from PubChem (CID 88767007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).