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

C66H111O3P — CID 87455418

IUPACtris[1-(2,4-ditert-butylphenyl)octyl] phosphite
SMILESCCCCCCCC(OP(OC(CCCCCCC)c1ccc(C(C)(C)C)cc1C(C)(C)C)OC(CCCCCCC)c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C66H111O3P/c1-22-25-28-31-34-37-58(52-43-40-49(61(4,5)6)46-55(52)64(13,14)15)67-70(68-59(38-35-32-29-26-23-2)53-44-41-50(62(7,8)9)47-56(53)65(16,17)18)69-60(39-36-33-30-27-24-3)54-45-42-51(63(10,11)12)48-57(54)66(19,20)21/h40-48,58-60H,22-39H2,1-21H3
InChIKeyNLFHNVWBIHHAAK-UHFFFAOYSA-N
MW983.58 g/mol
LogP22.35
Rot. Bonds27

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

tris[1-(2,4-ditert-butylphenyl)octyl] phosphite (PubChem CID 87455418) has the molecular formula C66H111O3P and a molecular weight of 983.58 g/mol. Its IUPAC name is tris[1-(2,4-ditert-butylphenyl)octyl] phosphite.

Molecular Properties

Compound Nametris[1-(2,4-ditert-butylphenyl)octyl] phosphite
PubChem CID87455418
Molecular FormulaC66H111O3P
Molecular Weight983.58 g/mol
Exact Mass982.83
IUPAC Nametris[1-(2,4-ditert-butylphenyl)octyl] phosphite
SMILESCCCCCCCC(OP(OC(CCCCCCC)c1ccc(C(C)(C)C)cc1C(C)(C)C)OC(CCCCCCC)c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C66H111O3P/c1-22-25-28-31-34-37-58(52-43-40-49(61(4,5)6)46-55(52)64(13,14)15)67-70(68-59(38-35-32-29-26-23-2)53-44-41-50(62(7,8)9)47-56(53)65(16,17)18)69-60(39-36-33-30-27-24-3)54-45-42-51(63(10,11)12)48-57(54)66(19,20)21/h40-48,58-60H,22-39H2,1-21H3
InChIKeyNLFHNVWBIHHAAK-UHFFFAOYSA-N
XLogP22.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.58
LogP ≤ 522.35
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(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite
CID 88523928
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
tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite
CID 88523927
1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 174732520
8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite
CID 152709238
2,4-ditert-butyl-1-(dichloromethyl)benzene
CID 164523790
1-(4-tert-butylphenyl)decan-1-amine
CID 65449130
1-(4-tert-butylphenyl)heptan-1-amine
CID 114752279
tris[2-[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl]-2-(2,4-ditert-butylphenyl)octyl] phosphite
CID 140616402
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
bis(2,4-ditert-butylphenyl)-dihydroxy-octoxy-λ5-phosphane
CID 141397811
(1S)-1-(4-tert-butylphenyl)hexan-1-amine
CID 28979853

Frequently Asked Questions

What is the IUPAC name of tris[1-(2,4-ditert-butylphenyl)octyl] phosphite?
The IUPAC name of tris[1-(2,4-ditert-butylphenyl)octyl] phosphite (CID 87455418) is tris[1-(2,4-ditert-butylphenyl)octyl] phosphite.
What is the SMILES notation for tris[1-(2,4-ditert-butylphenyl)octyl] phosphite?
The canonical SMILES for tris[1-(2,4-ditert-butylphenyl)octyl] phosphite is CCCCCCCC(OP(OC(CCCCCCC)c1ccc(C(C)(C)C)cc1C(C)(C)C)OC(CCCCCCC)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-(2,4-ditert-butylphenyl)octyl] phosphite?
The InChIKey is NLFHNVWBIHHAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H111O3P/c1-22-25-28-31-34-37-58(52-43-40-49(61(4,5)6)46-55(52)64(13,14)15)67-70(68-59(38-35-32-29-26-23-2)53-44-41-50(62(7,8)9)47-56(53)65(16,17)18)69-60(39-36-33-30-27-24-3)54-45-42-51(63(10,11)12)48-57(54)66(19,20)21/h40-48,58-60H,22-39H2,1-21H3.
What are the key properties of tris[1-(2,4-ditert-butylphenyl)octyl] phosphite?
tris[1-(2,4-ditert-butylphenyl)octyl] phosphite has a molecular weight of 983.58 g/mol, XLogP of 22.35, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1-(2,4-ditert-butylphenyl)octyl] phosphite is sourced from PubChem (CID 87455418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).