tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite

C69H117O3P — CID 20502058

IUPACtris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite
SMILESCCCCCCCCCc1ccc(OP(Oc2ccc(CCCCCCCCC)cc2C(C)(C)CC(C)(C)C)Oc2ccc(CCCCCCCCC)cc2C(C)(C)CC(C)(C)C)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C69H117O3P/c1-19-22-25-28-31-34-37-40-55-43-46-61(58(49-55)67(13,14)52-64(4,5)6)70-73(71-62-47-44-56(41-38-35-32-29-26-23-20-2)50-59(62)68(15,16)53-65(7,8)9)72-63-48-45-57(42-39-36-33-30-27-24-21-3)51-60(63)69(17,18)54-66(10,11)12/h43-51H,19-42,52-54H2,1-18H3
InChIKeyVOOQOODIGGUKCG-UHFFFAOYSA-N
MW1025.67 g/mol
LogP23.47
Rot. Bonds36

About tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite

tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite (PubChem CID 20502058) has the molecular formula C69H117O3P and a molecular weight of 1025.67 g/mol. Its IUPAC name is tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite.

Molecular Properties

Compound Nametris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite
PubChem CID20502058
Molecular FormulaC69H117O3P
Molecular Weight1025.67 g/mol
Exact Mass1024.87
IUPAC Nametris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite
SMILESCCCCCCCCCc1ccc(OP(Oc2ccc(CCCCCCCCC)cc2C(C)(C)CC(C)(C)C)Oc2ccc(CCCCCCCCC)cc2C(C)(C)CC(C)(C)C)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C69H117O3P/c1-19-22-25-28-31-34-37-40-55-43-46-61(58(49-55)67(13,14)52-64(4,5)6)70-73(71-62-47-44-56(41-38-35-32-29-26-23-20-2)50-59(62)68(15,16)53-65(7,8)9)72-63-48-45-57(42-39-36-33-30-27-24-21-3)51-60(63)69(17,18)54-66(10,11)12/h43-51H,19-42,52-54H2,1-18H3
InChIKeyVOOQOODIGGUKCG-UHFFFAOYSA-N
XLogP23.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.67
LogP ≤ 523.47
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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1-iodo-4-octadecylbenzene
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bis(4-dodecylphenyl) phenyl phosphite
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(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;tris(2-nonylphenyl) phosphite
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CID 90733301

Frequently Asked Questions

What is the IUPAC name of tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite?
The IUPAC name of tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite (CID 20502058) is tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite.
What is the SMILES notation for tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite?
The canonical SMILES for tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite is CCCCCCCCCc1ccc(OP(Oc2ccc(CCCCCCCCC)cc2C(C)(C)CC(C)(C)C)Oc2ccc(CCCCCCCCC)cc2C(C)(C)CC(C)(C)C)c(C(C)(C)CC(C)(C)C)c1.
What is the InChIKey of tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite?
The InChIKey is VOOQOODIGGUKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H117O3P/c1-19-22-25-28-31-34-37-40-55-43-46-61(58(49-55)67(13,14)52-64(4,5)6)70-73(71-62-47-44-56(41-38-35-32-29-26-23-20-2)50-59(62)68(15,16)53-65(7,8)9)72-63-48-45-57(42-39-36-33-30-27-24-21-3)51-60(63)69(17,18)54-66(10,11)12/h43-51H,19-42,52-54H2,1-18H3.
What are the key properties of tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite?
tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite has a molecular weight of 1025.67 g/mol, XLogP of 23.47, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite is sourced from PubChem (CID 20502058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).