tris(4-hexadecylphenyl) phosphate

C66H111O4P — CID 139663142

IUPACtris(4-hexadecylphenyl) phosphate
SMILESCCCCCCCCCCCCCCCCc1ccc(OP(=O)(Oc2ccc(CCCCCCCCCCCCCCCC)cc2)Oc2ccc(CCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C66H111O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-49-55-64(56-50-61)68-71(67,69-65-57-51-62(52-58-65)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)70-66-59-53-63(54-60-66)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-60H,4-48H2,1-3H3
InChIKeyLGWPAEJAVSFFIY-UHFFFAOYSA-N
MW999.58 g/mol
LogP23.40
Rot. Bonds51

About tris(4-hexadecylphenyl) phosphate

tris(4-hexadecylphenyl) phosphate (PubChem CID 139663142) has the molecular formula C66H111O4P and a molecular weight of 999.58 g/mol. Its IUPAC name is tris(4-hexadecylphenyl) phosphate.

Molecular Properties

Compound Nametris(4-hexadecylphenyl) phosphate
PubChem CID139663142
Molecular FormulaC66H111O4P
Molecular Weight999.58 g/mol
Exact Mass998.82
IUPAC Nametris(4-hexadecylphenyl) phosphate
SMILESCCCCCCCCCCCCCCCCc1ccc(OP(=O)(Oc2ccc(CCCCCCCCCCCCCCCC)cc2)Oc2ccc(CCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C66H111O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-49-55-64(56-50-61)68-71(67,69-65-57-51-62(52-58-65)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)70-66-59-53-63(54-60-66)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-60H,4-48H2,1-3H3
InChIKeyLGWPAEJAVSFFIY-UHFFFAOYSA-N
XLogP23.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.58
LogP ≤ 523.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate
CID 139757740
tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate
CID 139757744
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
(3-pentadecylphenyl) diphenyl phosphate
CID 101494107
bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane
CID 13326367
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
CID 140845535
1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene
CID 87276714
(4-octylphenoxy)-oxophosphanium
CID 123939155
ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate
CID 58757831
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of tris(4-hexadecylphenyl) phosphate?
The IUPAC name of tris(4-hexadecylphenyl) phosphate (CID 139663142) is tris(4-hexadecylphenyl) phosphate.
What is the SMILES notation for tris(4-hexadecylphenyl) phosphate?
The canonical SMILES for tris(4-hexadecylphenyl) phosphate is CCCCCCCCCCCCCCCCc1ccc(OP(=O)(Oc2ccc(CCCCCCCCCCCCCCCC)cc2)Oc2ccc(CCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of tris(4-hexadecylphenyl) phosphate?
The InChIKey is LGWPAEJAVSFFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H111O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-49-55-64(56-50-61)68-71(67,69-65-57-51-62(52-58-65)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)70-66-59-53-63(54-60-66)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-60H,4-48H2,1-3H3.
What are the key properties of tris(4-hexadecylphenyl) phosphate?
tris(4-hexadecylphenyl) phosphate has a molecular weight of 999.58 g/mol, XLogP of 23.40, 51 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hexadecylphenyl) phosphate is sourced from PubChem (CID 139663142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).