5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole

C38H28O6P2 — CID 10189648

IUPAC5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1-c1c(P(=O)(c3ccccc3)c3ccccc3)ccc3c1OCO3)OCO2
InChIInChI=1S/C38H28O6P2/c39-45(27-13-5-1-6-14-27,28-15-7-2-8-16-28)33-23-21-31-37(43-25-41-31)35(33)36-34(24-22-32-38(36)44-26-42-32)46(40,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,25-26H2
InChIKeySZFRGFQPLSPZSX-UHFFFAOYSA-N
MW642.58 g/mol
LogP6.09
Rot. Bonds7

About 5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole

5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole (PubChem CID 10189648) has the molecular formula C38H28O6P2 and a molecular weight of 642.58 g/mol. Its IUPAC name is 5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole
PubChem CID10189648
Molecular FormulaC38H28O6P2
Molecular Weight642.58 g/mol
Exact Mass642.14
IUPAC Name5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1-c1c(P(=O)(c3ccccc3)c3ccccc3)ccc3c1OCO3)OCO2
InChIInChI=1S/C38H28O6P2/c39-45(27-13-5-1-6-14-27,28-15-7-2-8-16-28)33-23-21-31-37(43-25-41-31)35(33)36-34(24-22-32-38(36)44-26-42-32)46(40,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,25-26H2
InChIKeySZFRGFQPLSPZSX-UHFFFAOYSA-N
XLogP6.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole?
The IUPAC name of 5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole (CID 10189648) is 5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole.
What is the SMILES notation for 5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole?
The canonical SMILES for 5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1-c1c(P(=O)(c3ccccc3)c3ccccc3)ccc3c1OCO3)OCO2.
What is the InChIKey of 5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole?
The InChIKey is SZFRGFQPLSPZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28O6P2/c39-45(27-13-5-1-6-14-27,28-15-7-2-8-16-28)33-23-21-31-37(43-25-41-31)35(33)36-34(24-22-32-38(36)44-26-42-32)46(40,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,25-26H2.
What are the key properties of 5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole?
5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole has a molecular weight of 642.58 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diphenylphosphoryl-4-(5-diphenylphosphoryl-1,3-benzodioxol-4-yl)-1,3-benzodioxole is sourced from PubChem (CID 10189648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).