[4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate

C36H28O8P2 — CID 12039854

IUPAC[4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(-c2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C36H28O8P2/c37-45(39-31-13-5-1-6-14-31,40-32-15-7-2-8-16-32)43-35-25-21-29(22-26-35)30-23-27-36(28-24-30)44-46(38,41-33-17-9-3-10-18-33)42-34-19-11-4-12-20-34/h1-28H
InChIKeyGXLTXCWSKKOKIR-UHFFFAOYSA-N
MW650.56 g/mol
LogP10.64
Rot. Bonds13

About [4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate

[4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate (PubChem CID 12039854) has the molecular formula C36H28O8P2 and a molecular weight of 650.56 g/mol. Its IUPAC name is [4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate.

Molecular Properties

Compound Name[4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate
PubChem CID12039854
Molecular FormulaC36H28O8P2
Molecular Weight650.56 g/mol
Exact Mass650.13
IUPAC Name[4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(-c2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C36H28O8P2/c37-45(39-31-13-5-1-6-14-31,40-32-15-7-2-8-16-32)43-35-25-21-29(22-26-35)30-23-27-36(28-24-30)44-46(38,41-33-17-9-3-10-18-33)42-34-19-11-4-12-20-34/h1-28H
InChIKeyGXLTXCWSKKOKIR-UHFFFAOYSA-N
XLogP10.64
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.56
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate?
The IUPAC name of [4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate (CID 12039854) is [4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate.
What is the SMILES notation for [4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate?
The canonical SMILES for [4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate is O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(-c2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate?
The InChIKey is GXLTXCWSKKOKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O8P2/c37-45(39-31-13-5-1-6-14-31,40-32-15-7-2-8-16-32)43-35-25-21-29(22-26-35)30-23-27-36(28-24-30)44-46(38,41-33-17-9-3-10-18-33)42-34-19-11-4-12-20-34/h1-28H.
What are the key properties of [4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate?
[4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate has a molecular weight of 650.56 g/mol, XLogP of 10.64, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-diphenoxyphosphoryloxyphenyl)phenyl] diphenyl phosphate is sourced from PubChem (CID 12039854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).