bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride

C80H84ClF4I2NO14+2 — CID 163957576

About bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride

bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride (PubChem CID 163957576) has the molecular formula C80H84ClF4I2NO14+2 and a molecular weight of 1648.80 g/mol. Its IUPAC name is bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride.

Molecular Properties

• Compound Name: bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride
• PubChem CID: 163957576
• Molecular Formula: C80H84ClF4I2NO14+2
• Molecular Weight: 1648.80 g/mol
• Exact Mass: 1647.36
• IUPAC Name: bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride
• SMILES: CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC[NH+](CC)CC.Oc1ccc(Oc2ccc([I+]c3ccc(Oc4ccc(O)cc4)cc3)cc2)cc1.Oc1ccc(Oc2ccc([I+]c3ccc(Oc4ccc(O)cc4)cc3)cc2)cc1.[Cl-]
• InChI: InChI=1S/2C24H17IO4.2C13H16F2O3.C6H15N.ClH/c2*26-19-5-13-23(14-6-19)28-21-9-1-17(2-10-21)25-18-3-11-22(12-4-18)29-24-15-7-20(27)8-16-24;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-4-7(5-2)6-3;/h2*1-16H,(H-,26,27);2*7-9H,2-6H2,1H3;4-6H2,1-3H3;1H/p+2
• InChIKey: HYCPXGBKEFAGNH-UHFFFAOYSA-P
• XLogP: 7.22
• TPSA: 209.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1648.80
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride?

The IUPAC name of bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride (CID 163957576) is bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride.

What is the SMILES notation for bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride?

The canonical SMILES for bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride is CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC[NH+](CC)CC.Oc1ccc(Oc2ccc([I+]c3ccc(Oc4ccc(O)cc4)cc3)cc2)cc1.Oc1ccc(Oc2ccc([I+]c3ccc(Oc4ccc(O)cc4)cc3)cc2)cc1.[Cl-].

What is the InChIKey of bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride?

The InChIKey is HYCPXGBKEFAGNH-UHFFFAOYSA-P. The full InChI is InChI=1S/2C24H17IO4.2C13H16F2O3.C6H15N.ClH/c2*26-19-5-13-23(14-6-19)28-21-9-1-17(2-10-21)25-18-3-11-22(12-4-18)29-24-15-7-20(27)8-16-24;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-4-7(5-2)6-3;/h2*1-16H,(H-,26,27);2*7-9H,2-6H2,1H3;4-6H2,1-3H3;1H/p+2.

What are the key properties of bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride?

bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride has a molecular weight of 1648.80 g/mol, XLogP of 7.22, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride is sourced from PubChem (CID 163957576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).