[4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium

C40H30F4O4P2+2 — CID 91610069

About [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium

[4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium (PubChem CID 91610069) has the molecular formula C40H30F4O4P2+2 and a molecular weight of 712.62 g/mol. Its IUPAC name is [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium.

Molecular Properties

• Compound Name: [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium
• PubChem CID: 91610069
• Molecular Formula: C40H30F4O4P2+2
• Molecular Weight: 712.62 g/mol
• Exact Mass: 712.15
• IUPAC Name: [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium
• SMILES: C[P+](c1ccccc1)(c1ccccc1)c1ccc2c(c1-c1c([P+](C)(c3ccccc3)c3ccccc3)ccc3c1OC(F)(F)O3)OC(F)(F)O2
• InChI: InChI=1S/C40H30F4O4P2/c1-49(27-15-7-3-8-16-27,28-17-9-4-10-18-28)33-25-23-31-37(47-39(41,42)45-31)35(33)36-34(26-24-32-38(36)48-40(43,44)46-32)50(2,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-26H,1-2H3/q+2
• InChIKey: DUGKUZVHYXDGLM-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.62
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium?

The IUPAC name of [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium (CID 91610069) is [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium.

What is the SMILES notation for [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium?

The canonical SMILES for [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium is C[P+](c1ccccc1)(c1ccccc1)c1ccc2c(c1-c1c([P+](C)(c3ccccc3)c3ccccc3)ccc3c1OC(F)(F)O3)OC(F)(F)O2.

What is the InChIKey of [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium?

The InChIKey is DUGKUZVHYXDGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F4O4P2/c1-49(27-15-7-3-8-16-27,28-17-9-4-10-18-28)33-25-23-31-37(47-39(41,42)45-31)35(33)36-34(26-24-32-38(36)48-40(43,44)46-32)50(2,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-26H,1-2H3/q+2.

What are the key properties of [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium?

[4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium has a molecular weight of 712.62 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,2-difluoro-5-[methyl(diphenyl)phosphaniumyl]-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-5-yl]-methyl-diphenylphosphanium is sourced from PubChem (CID 91610069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).