bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride

C121H116Cl2F6I8N2O17+2 — CID 163835005

IUPACbis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CN(C)c1cc[nH+]cc1.Fc1ccc([I+]c2ccc(F)cc2)cc1.Ic1ccc(Oc2ccc([I+]c3ccc(Oc4ccc(I)cc4)cc3)cc2)cc1.Ic1ccc(Oc2ccc([I+]c3ccc(Oc4ccc(I)cc4)cc3)cc2)cc1.Oc1ccc(I)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C24H30F2O6.2C24H16I3O2.C12H8F2I.C7H10N2.C6H5IO.2ClH/c2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;2*25-17-1-9-21(10-2-17)28-23-13-5-19(6-14-23)27-20-7-15-24(16-8-20)29-22-11-3-18(26)4-12-22;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-9(2)7-3-5-8-6-4-7;7-5-1-3-6(8)4-2-5;;/h2*10-19H,3-9H2,1-2H3;2*1-16H;1-8H;3-6H,1-2H3;1-4,8H;2*1H/q;;3*+1;;;;/p-1
InChIKeyGCADVBJUWNSALW-UHFFFAOYSA-M
MW3070.38 g/mol
LogP12.90
Rot. Bonds25

About bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride

bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride (PubChem CID 163835005) has the molecular formula C121H116Cl2F6I8N2O17+2 and a molecular weight of 3070.38 g/mol. Its IUPAC name is bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride.

Molecular Properties

Compound Namebis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride
PubChem CID163835005
Molecular FormulaC121H116Cl2F6I8N2O17+2
Molecular Weight3070.38 g/mol
Exact Mass3067.99
IUPAC Namebis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CN(C)c1cc[nH+]cc1.Fc1ccc([I+]c2ccc(F)cc2)cc1.Ic1ccc(Oc2ccc([I+]c3ccc(Oc4ccc(I)cc4)cc3)cc2)cc1.Ic1ccc(Oc2ccc([I+]c3ccc(Oc4ccc(I)cc4)cc3)cc2)cc1.Oc1ccc(I)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C24H30F2O6.2C24H16I3O2.C12H8F2I.C7H10N2.C6H5IO.2ClH/c2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;2*25-17-1-9-21(10-2-17)28-23-13-5-19(6-14-23)27-20-7-15-24(16-8-20)29-22-11-3-18(26)4-12-22;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-9(2)7-3-5-8-6-4-7;7-5-1-3-6(8)4-2-5;;/h2*10-19H,3-9H2,1-2H3;2*1-16H;1-8H;3-6H,1-2H3;1-4,8H;2*1H/q;;3*+1;;;;/p-1
InChIKeyGCADVBJUWNSALW-UHFFFAOYSA-M
XLogP12.90
TPSA232.33 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003070.38
LogP ≤ 512.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride with MolForge

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Related Compounds

bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
CID 163776152
bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
CID 163995231
bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
CID 164055415
bis(bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
CID 164150811
N,N-dimethylpyridin-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;bis([4-[1-(4-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium);4-(1-hydroxyethyl)-2,6-diiodophenol;dichloride
CID 167562081
N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;(2,4,6-triiodophenyl)methanol;dichloride
CID 167623778
N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[(2,3,6-triiodophenyl)methoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;(2,3,6-triiodophenyl)methanol;dichloride
CID 167650071
N,N-dimethylpyridin-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;bis([4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-diphenylsulfanium);2-(hydroxymethyl)-4,6-diiodophenol;dichloride
CID 167672180
N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride
CID 167673206

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride?
The IUPAC name of bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride (CID 163835005) is bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride.
What is the SMILES notation for bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride?
The canonical SMILES for bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CN(C)c1cc[nH+]cc1.Fc1ccc([I+]c2ccc(F)cc2)cc1.Ic1ccc(Oc2ccc([I+]c3ccc(Oc4ccc(I)cc4)cc3)cc2)cc1.Ic1ccc(Oc2ccc([I+]c3ccc(Oc4ccc(I)cc4)cc3)cc2)cc1.Oc1ccc(I)cc1.[Cl-].[Cl-].
What is the InChIKey of bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride?
The InChIKey is GCADVBJUWNSALW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C24H30F2O6.2C24H16I3O2.C12H8F2I.C7H10N2.C6H5IO.2ClH/c2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;2*25-17-1-9-21(10-2-17)28-23-13-5-19(6-14-23)27-20-7-15-24(16-8-20)29-22-11-3-18(26)4-12-22;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-9(2)7-3-5-8-6-4-7;7-5-1-3-6(8)4-2-5;;/h2*10-19H,3-9H2,1-2H3;2*1-16H;1-8H;3-6H,1-2H3;1-4,8H;2*1H/q;;3*+1;;;;/p-1.
What are the key properties of bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride?
bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride has a molecular weight of 3070.38 g/mol, XLogP of 12.90, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride is sourced from PubChem (CID 163835005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).