tris(3-tetradecoxyphenyl) phosphate

C60H99O7P — CID 139759715

IUPACtris(3-tetradecoxyphenyl) phosphate
SMILESCCCCCCCCCCCCCCOc1cccc(OP(=O)(Oc2cccc(OCCCCCCCCCCCCCC)c2)Oc2cccc(OCCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C60H99O7P/c1-4-7-10-13-16-19-22-25-28-31-34-37-49-62-55-43-40-46-58(52-55)65-68(61,66-59-47-41-44-56(53-59)63-50-38-35-32-29-26-23-20-17-14-11-8-5-2)67-60-48-42-45-57(54-60)64-51-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-48,52-54H,4-39,49-51H2,1-3H3
InChIKeyFDFORPJJPQRHRK-UHFFFAOYSA-N
MW963.42 g/mol
LogP20.57
Rot. Bonds48

About tris(3-tetradecoxyphenyl) phosphate

tris(3-tetradecoxyphenyl) phosphate (PubChem CID 139759715) has the molecular formula C60H99O7P and a molecular weight of 963.42 g/mol. Its IUPAC name is tris(3-tetradecoxyphenyl) phosphate.

Molecular Properties

Compound Nametris(3-tetradecoxyphenyl) phosphate
PubChem CID139759715
Molecular FormulaC60H99O7P
Molecular Weight963.42 g/mol
Exact Mass962.71
IUPAC Nametris(3-tetradecoxyphenyl) phosphate
SMILESCCCCCCCCCCCCCCOc1cccc(OP(=O)(Oc2cccc(OCCCCCCCCCCCCCC)c2)Oc2cccc(OCCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C60H99O7P/c1-4-7-10-13-16-19-22-25-28-31-34-37-49-62-55-43-40-46-58(52-55)65-68(61,66-59-47-41-44-56(53-59)63-50-38-35-32-29-26-23-20-17-14-11-8-5-2)67-60-48-42-45-57(54-60)64-51-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-48,52-54H,4-39,49-51H2,1-3H3
InChIKeyFDFORPJJPQRHRK-UHFFFAOYSA-N
XLogP20.57
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.42
LogP ≤ 520.57
H-Bond Donors ≤ 50
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

1,3-dihexadecoxybenzene
CID 12686834
bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate
CID 139759718
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
1-(methoxymethoxy)-3-octoxybenzene
CID 175530197
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-pentadecoxybenzene
CID 154641822
(3-pentadecylphenyl) diphenyl phosphate
CID 101494107
1-octoxy-3-prop-2-enoxybenzene
CID 14202237
hexyl diphenyl phosphate
CID 13389453
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
heptyl pentyl phenyl phosphate
CID 21454681

Frequently Asked Questions

What is the IUPAC name of tris(3-tetradecoxyphenyl) phosphate?
The IUPAC name of tris(3-tetradecoxyphenyl) phosphate (CID 139759715) is tris(3-tetradecoxyphenyl) phosphate.
What is the SMILES notation for tris(3-tetradecoxyphenyl) phosphate?
The canonical SMILES for tris(3-tetradecoxyphenyl) phosphate is CCCCCCCCCCCCCCOc1cccc(OP(=O)(Oc2cccc(OCCCCCCCCCCCCCC)c2)Oc2cccc(OCCCCCCCCCCCCCC)c2)c1.
What is the InChIKey of tris(3-tetradecoxyphenyl) phosphate?
The InChIKey is FDFORPJJPQRHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H99O7P/c1-4-7-10-13-16-19-22-25-28-31-34-37-49-62-55-43-40-46-58(52-55)65-68(61,66-59-47-41-44-56(53-59)63-50-38-35-32-29-26-23-20-17-14-11-8-5-2)67-60-48-42-45-57(54-60)64-51-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-48,52-54H,4-39,49-51H2,1-3H3.
What are the key properties of tris(3-tetradecoxyphenyl) phosphate?
tris(3-tetradecoxyphenyl) phosphate has a molecular weight of 963.42 g/mol, XLogP of 20.57, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-tetradecoxyphenyl) phosphate is sourced from PubChem (CID 139759715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).