bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate

C143H123F16I16N3O19 — CID 158767004

IUPACbis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)Oc2c(F)c(F)c(C(=O)[O-])c(F)c2F)c1I.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c([I+]c2ccccc2)c(C(C)C)c1.CC(C)c1cc([I+]c2ccccc2)cc(C(C)C)c1.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C(Nc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.O=C(Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1c(I)cc(I)cc1I
InChIInChI=1S/C21H28I.2C20H26I.C18H9F4I3N2O6.C18H9F4I3O6.C18H22I.C14H4F4I3NO3.C14H3F4I3O4/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)22-18-10-8-7-9-11-18;2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3(28)26-14-11(23)6(12(24)15(13(14)25)27-4(2)29)18(32)33-16-9(21)7(19)5(17(30)31)8(20)10(16)22;19-11-10(17(27)28)12(20)14(22)16(13(11)21)31-9(26)2-1-3-30-18(29)7-4-6(23)5-8(24)15(7)25;1-13(2)15-10-16(14(3)4)12-18(11-15)19-17-8-6-5-7-9-17;15-7-6(14(24)25)8(16)10(18)12(9(7)17)22-13(23)4-1-3(19)2-5(20)11(4)21;15-8-7(13(22)23)9(16)11(18)12(10(8)17)25-14(24)6-4(20)1-3(19)2-5(6)21/h7-16H,1-6H3;2*7-14H,1-6H3;1-2H3,(H,26,28)(H,27,29)(H,30,31);4-5H,1-3H2,(H,27,28);5-14H,1-4H3;1-2H,(H,22,23)(H,24,25);1-2H,(H,22,23)/q3*+1;;;+1;;/p-4
InChIKeyIPJQTPGJZQDGPO-UHFFFAOYSA-J
MW4521.99 g/mol
LogP24.90
Rot. Bonds31

About bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate

bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate (PubChem CID 158767004) has the molecular formula C143H123F16I16N3O19 and a molecular weight of 4521.99 g/mol. Its IUPAC name is bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate.

Molecular Properties

Compound Namebis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
PubChem CID158767004
Molecular FormulaC143H123F16I16N3O19
Molecular Weight4521.99 g/mol
Exact Mass4520.32
IUPAC Namebis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)Oc2c(F)c(F)c(C(=O)[O-])c(F)c2F)c1I.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c([I+]c2ccccc2)c(C(C)C)c1.CC(C)c1cc([I+]c2ccccc2)cc(C(C)C)c1.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C(Nc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.O=C(Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1c(I)cc(I)cc1I
InChIInChI=1S/C21H28I.2C20H26I.C18H9F4I3N2O6.C18H9F4I3O6.C18H22I.C14H4F4I3NO3.C14H3F4I3O4/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)22-18-10-8-7-9-11-18;2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3(28)26-14-11(23)6(12(24)15(13(14)25)27-4(2)29)18(32)33-16-9(21)7(19)5(17(30)31)8(20)10(16)22;19-11-10(17(27)28)12(20)14(22)16(13(11)21)31-9(26)2-1-3-30-18(29)7-4-6(23)5-8(24)15(7)25;1-13(2)15-10-16(14(3)4)12-18(11-15)19-17-8-6-5-7-9-17;15-7-6(14(24)25)8(16)10(18)12(9(7)17)22-13(23)4-1-3(19)2-5(20)11(4)21;15-8-7(13(22)23)9(16)11(18)12(10(8)17)25-14(24)6-4(20)1-3(19)2-5(6)21/h7-16H,1-6H3;2*7-14H,1-6H3;1-2H3,(H,26,28)(H,27,29)(H,30,31);4-5H,1-3H2,(H,27,28);5-14H,1-4H3;1-2H,(H,22,23)(H,24,25);1-2H,(H,22,23)/q3*+1;;;+1;;/p-4
InChIKeyIPJQTPGJZQDGPO-UHFFFAOYSA-J
XLogP24.90
TPSA353.02 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004521.99
LogP ≤ 524.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate with MolForge

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Related Compounds

2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid
CID 153471677
bis(4-tert-butylphenyl)iodanium;(2-carboxyphenyl)-phenyliodanium;4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,6-diiodophenolate;5-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2-iodophenolate;4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoate;diphenyliodanium;2-fluoro-4-(4-iodobenzoyl)oxybenzoate;(4-fluorophenyl)-phenyliodanium;phenyl-(2,4,6-trimethylphenyl)iodanium;2,3,5-trifluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate
CID 158002800
(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
CID 159661786
[2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate
CID 23729911
diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium
CID 153464125
[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate
CID 170394499
bis(4-tert-butylphenyl)iodanium;bis(2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxy-1,1-difluoroethanesulfonate);(4-cyclooctylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 160765815
(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
CID 159661792
2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
CID 164747107
2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate
CID 170531389
bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid
CID 159355615

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate?
The IUPAC name of bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate (CID 158767004) is bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate.
What is the SMILES notation for bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate?
The canonical SMILES for bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)Oc2c(F)c(F)c(C(=O)[O-])c(F)c2F)c1I.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c([I+]c2ccccc2)c(C(C)C)c1.CC(C)c1cc([I+]c2ccccc2)cc(C(C)C)c1.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C(Nc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.O=C(Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1c(I)cc(I)cc1I.
What is the InChIKey of bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate?
The InChIKey is IPJQTPGJZQDGPO-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H28I.2C20H26I.C18H9F4I3N2O6.C18H9F4I3O6.C18H22I.C14H4F4I3NO3.C14H3F4I3O4/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)22-18-10-8-7-9-11-18;2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3(28)26-14-11(23)6(12(24)15(13(14)25)27-4(2)29)18(32)33-16-9(21)7(19)5(17(30)31)8(20)10(16)22;19-11-10(17(27)28)12(20)14(22)16(13(11)21)31-9(26)2-1-3-30-18(29)7-4-6(23)5-8(24)15(7)25;1-13(2)15-10-16(14(3)4)12-18(11-15)19-17-8-6-5-7-9-17;15-7-6(14(24)25)8(16)10(18)12(9(7)17)22-13(23)4-1-3(19)2-5(20)11(4)21;15-8-7(13(22)23)9(16)11(18)12(10(8)17)25-14(24)6-4(20)1-3(19)2-5(6)21/h7-16H,1-6H3;2*7-14H,1-6H3;1-2H3,(H,26,28)(H,27,29)(H,30,31);4-5H,1-3H2,(H,27,28);5-14H,1-4H3;1-2H,(H,22,23)(H,24,25);1-2H,(H,22,23)/q3*+1;;;+1;;/p-4.
What are the key properties of bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate?
bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate has a molecular weight of 4521.99 g/mol, XLogP of 24.90, 31 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate is sourced from PubChem (CID 158767004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).