2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol

C30H22O5P2 — CID 102496741

About 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol

2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol (PubChem CID 102496741) has the molecular formula C30H22O5P2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol.

Molecular Properties

• Compound Name: 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol
• PubChem CID: 102496741
• Molecular Formula: C30H22O5P2
• Molecular Weight: 524.45 g/mol
• Exact Mass: 524.09
• IUPAC Name: 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol
• SMILES: O=P1(c2c(O)ccc(O)c2P(=O)(c2ccccc2)c2ccccc2)Oc2ccccc2-c2ccccc21
• InChI: InChI=1S/C30H22O5P2/c31-25-19-20-26(32)30(29(25)36(33,21-11-3-1-4-12-21)22-13-5-2-6-14-22)37(34)28-18-10-8-16-24(28)23-15-7-9-17-27(23)35-37/h1-20,31-32H
• InChIKey: JAGGUFXUBLAXOR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol?

The IUPAC name of 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol (CID 102496741) is 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol.

What is the SMILES notation for 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol?

The canonical SMILES for 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol is O=P1(c2c(O)ccc(O)c2P(=O)(c2ccccc2)c2ccccc2)Oc2ccccc2-c2ccccc21.

What is the InChIKey of 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol?

The InChIKey is JAGGUFXUBLAXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O5P2/c31-25-19-20-26(32)30(29(25)36(33,21-11-3-1-4-12-21)22-13-5-2-6-14-22)37(34)28-18-10-8-16-24(28)23-15-7-9-17-27(23)35-37/h1-20,31-32H.

What are the key properties of 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol?

2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol has a molecular weight of 524.45 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol is sourced from PubChem (CID 102496741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).