tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate

C54H87O10P — CID 141231282

IUPACtris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate
SMILESO=P(Oc1ccc(CCCCCCO)cc1CCCCCCO)(Oc1ccc(CCCCCCO)cc1CCCCCCO)Oc1ccc(CCCCCCO)cc1CCCCCCO
InChIInChI=1S/C54H87O10P/c55-37-19-7-1-13-25-46-31-34-52(49(43-46)28-16-4-10-22-40-58)62-65(61,63-53-35-32-47(26-14-2-8-20-38-56)44-50(53)29-17-5-11-23-41-59)64-54-36-33-48(27-15-3-9-21-39-57)45-51(54)30-18-6-12-24-42-60/h31-36,43-45,55-60H,1-30,37-42H2
InChIKeyZMSGBOSVIXOFOW-UHFFFAOYSA-N
MW927.25 g/mol
LogP11.90
Rot. Bonds42

About tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate

tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate (PubChem CID 141231282) has the molecular formula C54H87O10P and a molecular weight of 927.25 g/mol. Its IUPAC name is tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate.

Molecular Properties

Compound Nametris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate
PubChem CID141231282
Molecular FormulaC54H87O10P
Molecular Weight927.25 g/mol
Exact Mass926.60
IUPAC Nametris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate
SMILESO=P(Oc1ccc(CCCCCCO)cc1CCCCCCO)(Oc1ccc(CCCCCCO)cc1CCCCCCO)Oc1ccc(CCCCCCO)cc1CCCCCCO
InChIInChI=1S/C54H87O10P/c55-37-19-7-1-13-25-46-31-34-52(49(43-46)28-16-4-10-22-40-58)62-65(61,63-53-35-32-47(26-14-2-8-20-38-56)44-50(53)29-17-5-11-23-41-59)64-54-36-33-48(27-15-3-9-21-39-57)45-51(54)30-18-6-12-24-42-60/h31-36,43-45,55-60H,1-30,37-42H2
InChIKeyZMSGBOSVIXOFOW-UHFFFAOYSA-N
XLogP11.90
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.25
LogP ≤ 511.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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[2,4-bis(4-hydroxybutyl)phenyl] phosphate
CID 141231281
(2,4-dibutylphenyl) dihydrogen phosphate
CID 20569368
4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid
CID 19921940
(2,4-didecylphenoxy)boronic acid
CID 157267410
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
5-[3-ethyl-4-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]phenyl]pentan-1-ol
CID 118150631
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
3-(5-ethyl-2-methoxyphenyl)propan-1-ol
CID 94680036
1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
CID 101315525
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411

Frequently Asked Questions

What is the IUPAC name of tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate?
The IUPAC name of tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate (CID 141231282) is tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate.
What is the SMILES notation for tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate?
The canonical SMILES for tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate is O=P(Oc1ccc(CCCCCCO)cc1CCCCCCO)(Oc1ccc(CCCCCCO)cc1CCCCCCO)Oc1ccc(CCCCCCO)cc1CCCCCCO.
What is the InChIKey of tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate?
The InChIKey is ZMSGBOSVIXOFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87O10P/c55-37-19-7-1-13-25-46-31-34-52(49(43-46)28-16-4-10-22-40-58)62-65(61,63-53-35-32-47(26-14-2-8-20-38-56)44-50(53)29-17-5-11-23-41-59)64-54-36-33-48(27-15-3-9-21-39-57)45-51(54)30-18-6-12-24-42-60/h31-36,43-45,55-60H,1-30,37-42H2.
What are the key properties of tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate?
tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate has a molecular weight of 927.25 g/mol, XLogP of 11.90, 42 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate is sourced from PubChem (CID 141231282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).