diphenoxyphosphoryl diphenyl phosphate;propane

C27H28O7P2 — CID 162105616

IUPACdiphenoxyphosphoryl diphenyl phosphate;propane
SMILESCCC.O=P(Oc1ccccc1)(Oc1ccccc1)OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H20O7P2.C3H8/c25-32(27-21-13-5-1-6-14-21,28-22-15-7-2-8-16-22)31-33(26,29-23-17-9-3-10-18-23)30-24-19-11-4-12-20-24;1-3-2/h1-20H;3H2,1-2H3
InChIKeyZFLTYALXIZXJNS-UHFFFAOYSA-N
MW526.46 g/mol
LogP8.95
Rot. Bonds10

About diphenoxyphosphoryl diphenyl phosphate;propane

diphenoxyphosphoryl diphenyl phosphate;propane (PubChem CID 162105616) has the molecular formula C27H28O7P2 and a molecular weight of 526.46 g/mol. Its IUPAC name is diphenoxyphosphoryl diphenyl phosphate;propane.

Molecular Properties

Compound Namediphenoxyphosphoryl diphenyl phosphate;propane
PubChem CID162105616
Molecular FormulaC27H28O7P2
Molecular Weight526.46 g/mol
Exact Mass526.13
IUPAC Namediphenoxyphosphoryl diphenyl phosphate;propane
SMILESCCC.O=P(Oc1ccccc1)(Oc1ccccc1)OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H20O7P2.C3H8/c25-32(27-21-13-5-1-6-14-21,28-22-15-7-2-8-16-22)31-33(26,29-23-17-9-3-10-18-23)30-24-19-11-4-12-20-24;1-3-2/h1-20H;3H2,1-2H3
InChIKeyZFLTYALXIZXJNS-UHFFFAOYSA-N
XLogP8.95
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenoxyphosphoryl diphenyl phosphate;propane?
The IUPAC name of diphenoxyphosphoryl diphenyl phosphate;propane (CID 162105616) is diphenoxyphosphoryl diphenyl phosphate;propane.
What is the SMILES notation for diphenoxyphosphoryl diphenyl phosphate;propane?
The canonical SMILES for diphenoxyphosphoryl diphenyl phosphate;propane is CCC.O=P(Oc1ccccc1)(Oc1ccccc1)OP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of diphenoxyphosphoryl diphenyl phosphate;propane?
The InChIKey is ZFLTYALXIZXJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O7P2.C3H8/c25-32(27-21-13-5-1-6-14-21,28-22-15-7-2-8-16-22)31-33(26,29-23-17-9-3-10-18-23)30-24-19-11-4-12-20-24;1-3-2/h1-20H;3H2,1-2H3.
What are the key properties of diphenoxyphosphoryl diphenyl phosphate;propane?
diphenoxyphosphoryl diphenyl phosphate;propane has a molecular weight of 526.46 g/mol, XLogP of 8.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxyphosphoryl diphenyl phosphate;propane is sourced from PubChem (CID 162105616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).