bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate

C42H33O12P3 — CID 58066863

IUPACbis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(OP(=O)(Oc2ccccc2)Oc2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C42H33O12P3/c43-55(46-34-16-6-1-7-17-34,47-35-18-8-2-9-19-35)51-39-26-30-41(31-27-39)53-57(45,50-38-24-14-5-15-25-38)54-42-32-28-40(29-33-42)52-56(44,48-36-20-10-3-11-21-36)49-37-22-12-4-13-23-37/h1-33H
InChIKeyPKALPRLIRRPVAV-UHFFFAOYSA-N
MW822.64 g/mol
LogP12.62
Rot. Bonds18

About bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate

bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate (PubChem CID 58066863) has the molecular formula C42H33O12P3 and a molecular weight of 822.64 g/mol. Its IUPAC name is bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate.

Molecular Properties

Compound Namebis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
PubChem CID58066863
Molecular FormulaC42H33O12P3
Molecular Weight822.64 g/mol
Exact Mass822.12
IUPAC Namebis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(OP(=O)(Oc2ccccc2)Oc2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C42H33O12P3/c43-55(46-34-16-6-1-7-17-34,47-35-18-8-2-9-19-35)51-39-26-30-41(31-27-39)53-57(45,50-38-24-14-5-15-25-38)54-42-32-28-40(29-33-42)52-56(44,48-36-20-10-3-11-21-36)49-37-22-12-4-13-23-37/h1-33H
InChIKeyPKALPRLIRRPVAV-UHFFFAOYSA-N
XLogP12.62
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.64
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

triphenyl phosphate;hydrate
CID 66881958
tris(4-phenoxyphenyl) phosphate
CID 70576220
2-methylpropane;triphenyl phosphate
CID 91193965
(4-diphenoxyphosphanyloxyphenyl) diphenyl phosphate
CID 126496961
diphenyl silyl phosphate
CID 71371486
CID 175741196
CID 175741196
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
(3,4-difluorophenyl) diphenyl phosphate
CID 138736983
bis(3,4-difluorophenyl) phenyl phosphate
CID 138736917
chloro diphenyl phosphate;hydrate
CID 70610879
[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxo-phenoxyphosphanium
CID 59104469
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616

Frequently Asked Questions

What is the IUPAC name of bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate?
The IUPAC name of bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate (CID 58066863) is bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate.
What is the SMILES notation for bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate?
The canonical SMILES for bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate is O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(OP(=O)(Oc2ccccc2)Oc2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1.
What is the InChIKey of bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate?
The InChIKey is PKALPRLIRRPVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33O12P3/c43-55(46-34-16-6-1-7-17-34,47-35-18-8-2-9-19-35)51-39-26-30-41(31-27-39)53-57(45,50-38-24-14-5-15-25-38)54-42-32-28-40(29-33-42)52-56(44,48-36-20-10-3-11-21-36)49-37-22-12-4-13-23-37/h1-33H.
What are the key properties of bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate?
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate has a molecular weight of 822.64 g/mol, XLogP of 12.62, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate is sourced from PubChem (CID 58066863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).