tris(4-phenoxyphenyl) phosphate

C36H27O7P — CID 70576220

IUPACtris(4-phenoxyphenyl) phosphate
SMILESO=P(Oc1ccc(Oc2ccccc2)cc1)(Oc1ccc(Oc2ccccc2)cc1)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H27O7P/c37-44(41-34-22-16-31(17-23-34)38-28-10-4-1-5-11-28,42-35-24-18-32(19-25-35)39-29-12-6-2-7-13-29)43-36-26-20-33(21-27-36)40-30-14-8-3-9-15-30/h1-27H
InChIKeyLFFRZCLLLXJRAX-UHFFFAOYSA-N
MW602.58 g/mol
LogP10.71
Rot. Bonds12

About tris(4-phenoxyphenyl) phosphate

tris(4-phenoxyphenyl) phosphate (PubChem CID 70576220) has the molecular formula C36H27O7P and a molecular weight of 602.58 g/mol. Its IUPAC name is tris(4-phenoxyphenyl) phosphate.

Molecular Properties

Compound Nametris(4-phenoxyphenyl) phosphate
PubChem CID70576220
Molecular FormulaC36H27O7P
Molecular Weight602.58 g/mol
Exact Mass602.15
IUPAC Nametris(4-phenoxyphenyl) phosphate
SMILESO=P(Oc1ccc(Oc2ccccc2)cc1)(Oc1ccc(Oc2ccccc2)cc1)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H27O7P/c37-44(41-34-22-16-31(17-23-34)38-28-10-4-1-5-11-28,42-35-24-18-32(19-25-35)39-29-12-6-2-7-13-29)43-36-26-20-33(21-27-36)40-30-14-8-3-9-15-30/h1-27H
InChIKeyLFFRZCLLLXJRAX-UHFFFAOYSA-N
XLogP10.71
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
triphenyl phosphate;hydrate
CID 66881958
2-methylpropane;triphenyl phosphate
CID 91193965
(4-diphenoxyphosphanyloxyphenyl) diphenyl phosphate
CID 126496961
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
CID 175741196
CID 175741196
diphenyl silyl phosphate
CID 71371486
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
bis(3,4-difluorophenyl) phenyl phosphate
CID 138736917
(3,4-difluorophenyl) diphenyl phosphate
CID 138736983
tripotassium;phenoxybenzene;phosphate
CID 160692134
chloro diphenyl phosphate;hydrate
CID 70610879

Frequently Asked Questions

What is the IUPAC name of tris(4-phenoxyphenyl) phosphate?
The IUPAC name of tris(4-phenoxyphenyl) phosphate (CID 70576220) is tris(4-phenoxyphenyl) phosphate.
What is the SMILES notation for tris(4-phenoxyphenyl) phosphate?
The canonical SMILES for tris(4-phenoxyphenyl) phosphate is O=P(Oc1ccc(Oc2ccccc2)cc1)(Oc1ccc(Oc2ccccc2)cc1)Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tris(4-phenoxyphenyl) phosphate?
The InChIKey is LFFRZCLLLXJRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27O7P/c37-44(41-34-22-16-31(17-23-34)38-28-10-4-1-5-11-28,42-35-24-18-32(19-25-35)39-29-12-6-2-7-13-29)43-36-26-20-33(21-27-36)40-30-14-8-3-9-15-30/h1-27H.
What are the key properties of tris(4-phenoxyphenyl) phosphate?
tris(4-phenoxyphenyl) phosphate has a molecular weight of 602.58 g/mol, XLogP of 10.71, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-phenoxyphenyl) phosphate is sourced from PubChem (CID 70576220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).