dibenzyl bis(phenylmethoxy)phosphoryl phosphate

C28H28O7P2 — CID 563183

IUPACdibenzyl bis(phenylmethoxy)phosphoryl phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H28O7P2/c29-36(31-21-25-13-5-1-6-14-25,32-22-26-15-7-2-8-16-26)35-37(30,33-23-27-17-9-3-10-18-27)34-24-28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKeyNSBNXCZCLRBQTA-UHFFFAOYSA-N
MW538.47 g/mol
LogP8.09
Rot. Bonds14

About dibenzyl bis(phenylmethoxy)phosphoryl phosphate

dibenzyl bis(phenylmethoxy)phosphoryl phosphate (PubChem CID 563183) has the molecular formula C28H28O7P2 and a molecular weight of 538.47 g/mol. Its IUPAC name is dibenzyl bis(phenylmethoxy)phosphoryl phosphate.

Molecular Properties

Compound Namedibenzyl bis(phenylmethoxy)phosphoryl phosphate
PubChem CID563183
Molecular FormulaC28H28O7P2
Molecular Weight538.47 g/mol
Exact Mass538.13
IUPAC Namedibenzyl bis(phenylmethoxy)phosphoryl phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H28O7P2/c29-36(31-21-25-13-5-1-6-14-25,32-22-26-15-7-2-8-16-26)35-37(30,33-23-27-17-9-3-10-18-27)34-24-28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKeyNSBNXCZCLRBQTA-UHFFFAOYSA-N
XLogP8.09
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.47
LogP ≤ 58.09
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 dibenzyl bis(phenylmethoxy)phosphoryl phosphate?
The IUPAC name of dibenzyl bis(phenylmethoxy)phosphoryl phosphate (CID 563183) is dibenzyl bis(phenylmethoxy)phosphoryl phosphate.
What is the SMILES notation for dibenzyl bis(phenylmethoxy)phosphoryl phosphate?
The canonical SMILES for dibenzyl bis(phenylmethoxy)phosphoryl phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl bis(phenylmethoxy)phosphoryl phosphate?
The InChIKey is NSBNXCZCLRBQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O7P2/c29-36(31-21-25-13-5-1-6-14-25,32-22-26-15-7-2-8-16-26)35-37(30,33-23-27-17-9-3-10-18-27)34-24-28-19-11-4-12-20-28/h1-20H,21-24H2.
What are the key properties of dibenzyl bis(phenylmethoxy)phosphoryl phosphate?
dibenzyl bis(phenylmethoxy)phosphoryl phosphate has a molecular weight of 538.47 g/mol, XLogP of 8.09, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl bis(phenylmethoxy)phosphoryl phosphate is sourced from PubChem (CID 563183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).