2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide

C39H26F16I2N4O4 — CID 56930069

IUPAC2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide
SMILESOCC[n+]1ccc(-c2nc(-c3ccc(C(c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)oc2C(F)(F)C(F)(F)F)cc1.[I-].[I-]
InChIInChI=1S/C39H26F16N4O4.2HI/c40-34(41,38(50,51)52)29-27(21-9-13-58(14-10-21)17-19-60)56-31(62-29)23-1-5-25(6-2-23)33(36(44,45)46,37(47,48)49)26-7-3-24(4-8-26)32-57-28(22-11-15-59(16-12-22)18-20-61)30(63-32)35(42,43)39(53,54)55;;/h1-16,60-61H,17-20H2;2*1H/q+2;;/p-2
InChIKeyZCZNYKNHXZVUPY-UHFFFAOYSA-L
MW1172.44 g/mol
LogP3.62
Rot. Bonds12

About 2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide

2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide (PubChem CID 56930069) has the molecular formula C39H26F16I2N4O4 and a molecular weight of 1172.44 g/mol. Its IUPAC name is 2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide.

Molecular Properties

Compound Name2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide
PubChem CID56930069
Molecular FormulaC39H26F16I2N4O4
Molecular Weight1172.44 g/mol
Exact Mass1171.98
IUPAC Name2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide
SMILESOCC[n+]1ccc(-c2nc(-c3ccc(C(c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)oc2C(F)(F)C(F)(F)F)cc1.[I-].[I-]
InChIInChI=1S/C39H26F16N4O4.2HI/c40-34(41,38(50,51)52)29-27(21-9-13-58(14-10-21)17-19-60)56-31(62-29)23-1-5-25(6-2-23)33(36(44,45)46,37(47,48)49)26-7-3-24(4-8-26)32-57-28(22-11-15-59(16-12-22)18-20-61)30(63-32)35(42,43)39(53,54)55;;/h1-16,60-61H,17-20H2;2*1H/q+2;;/p-2
InChIKeyZCZNYKNHXZVUPY-UHFFFAOYSA-L
XLogP3.62
TPSA100.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001172.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide?
The IUPAC name of 2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide (CID 56930069) is 2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide.
What is the SMILES notation for 2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide?
The canonical SMILES for 2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide is OCC[n+]1ccc(-c2nc(-c3ccc(C(c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)oc2C(F)(F)C(F)(F)F)cc1.[I-].[I-].
What is the InChIKey of 2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide?
The InChIKey is ZCZNYKNHXZVUPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H26F16N4O4.2HI/c40-34(41,38(50,51)52)29-27(21-9-13-58(14-10-21)17-19-60)56-31(62-29)23-1-5-25(6-2-23)33(36(44,45)46,37(47,48)49)26-7-3-24(4-8-26)32-57-28(22-11-15-59(16-12-22)18-20-61)30(63-32)35(42,43)39(53,54)55;;/h1-16,60-61H,17-20H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide?
2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide has a molecular weight of 1172.44 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol diiodide is sourced from PubChem (CID 56930069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).