6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

C42H29O7P3 — CID 139547410

About 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 139547410) has the molecular formula C42H29O7P3 and a molecular weight of 738.61 g/mol. Its IUPAC name is 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

• Compound Name: 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• PubChem CID: 139547410
• Molecular Formula: C42H29O7P3
• Molecular Weight: 738.61 g/mol
• Exact Mass: 738.11
• IUPAC Name: 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• SMILES: O=P1(Oc2ccc(OP(=O)(c3ccccc3)c3ccccc3)cc2P2(=O)Oc3ccccc3-c3ccccc32)Oc2ccccc2-c2ccccc21
• InChI: InChI=1S/C42H29O7P3/c43-50(31-15-3-1-4-16-31,32-17-5-2-6-18-32)46-30-27-28-39(49-52(45)41-26-14-10-22-36(41)34-20-8-12-24-38(34)48-52)42(29-30)51(44)40-25-13-9-21-35(40)33-19-7-11-23-37(33)47-51/h1-29H
• InChIKey: JWPNLKRUVHHHBO-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.61
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The IUPAC name of 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 139547410) is 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

What is the SMILES notation for 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The canonical SMILES for 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is O=P1(Oc2ccc(OP(=O)(c3ccccc3)c3ccccc3)cc2P2(=O)Oc3ccccc3-c3ccccc32)Oc2ccccc2-c2ccccc21.

What is the InChIKey of 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The InChIKey is JWPNLKRUVHHHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29O7P3/c43-50(31-15-3-1-4-16-31,32-17-5-2-6-18-32)46-30-27-28-39(49-52(45)41-26-14-10-22-36(41)34-20-8-12-24-38(34)48-52)42(29-30)51(44)40-25-13-9-21-35(40)33-19-7-11-23-37(33)47-51/h1-29H.

What are the key properties of 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 738.61 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 139547410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).