[4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane

C38H26F4O4P2 — CID 123857209

About [4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane

[4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane (PubChem CID 123857209) has the molecular formula C38H26F4O4P2 and a molecular weight of 684.56 g/mol. Its IUPAC name is [4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane.

Molecular Properties

• Compound Name: [4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane
• PubChem CID: 123857209
• Molecular Formula: C38H26F4O4P2
• Molecular Weight: 684.56 g/mol
• Exact Mass: 684.12
• IUPAC Name: [4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane
• SMILES: FC1(F)OC2=C(O1)C(c1c(P(c3ccccc3)c3ccccc3)ccc3c1OC(F)(F)O3)=C(P(c1ccccc1)c1ccccc1)CC2
• InChI: InChI=1S/C38H26F4O4P2/c39-37(40)43-29-21-23-31(47(25-13-5-1-6-14-25)26-15-7-2-8-16-26)33(35(29)45-37)34-32(24-22-30-36(34)46-38(41,42)44-30)48(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-21,23H,22,24H2
• InChIKey: MADZJNXMZLARQN-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.56
LogP ≤ 5	8.21
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-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane?

The IUPAC name of [4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane (CID 123857209) is [4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane.

What is the SMILES notation for [4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane?

The canonical SMILES for [4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane is FC1(F)OC2=C(O1)C(c1c(P(c3ccccc3)c3ccccc3)ccc3c1OC(F)(F)O3)=C(P(c1ccccc1)c1ccccc1)CC2.

What is the InChIKey of [4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane?

The InChIKey is MADZJNXMZLARQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F4O4P2/c39-37(40)43-29-21-23-31(47(25-13-5-1-6-14-25)26-15-7-2-8-16-26)33(35(29)45-37)34-32(24-22-30-36(34)46-38(41,42)44-30)48(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-21,23H,22,24H2.

What are the key properties of [4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane?

[4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane has a molecular weight of 684.56 g/mol, XLogP of 8.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-6,7-dihydro-1,3-benzodioxol-5-yl]-diphenylphosphane is sourced from PubChem (CID 123857209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).