4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium)

C166H101F8I17O20S6 — CID 158213673

IUPAC4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium)
SMILESO=C(CI)Oc1c(I)cc(I)cc1C(=O)[O-].O=C(O)c1c(I)cc(I)c([O-])c1I.O=C(O)c1cc(I)c([O-])c(I)c1.O=C(Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)Oc1c(I)cc(I)cc1I.O=C([O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H13S.4C18H15S.2C14H3F4I3O4.C9H5I3O4.C7H3I3O3.C7H3I3O2.C7H4I2O3/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-8-6(13(22)23)7(9(16)11(18)10(8)17)14(24)25-12-4(20)1-3(19)2-5(12)21;15-7-6(13(22)23)8(16)10(18)12(9(7)17)25-14(24)4-1-3(19)2-5(20)11(4)21;10-3-7(13)16-8-5(9(14)15)1-4(11)2-6(8)12;8-2-1-3(9)6(11)5(10)4(2)7(12)13;8-3-1-4(7(11)12)6(10)5(9)2-3;8-4-1-3(7(11)12)2-5(9)6(4)10/h2*1-13H;4*1-15H;2*1-2H,(H,22,23);1-2H,3H2,(H,14,15);1,11H,(H,12,13);1-2H,(H,11,12);1-2,10H,(H,11,12)/q6*+1;;;;;;/p-6
InChIKeyGCJNAVKCVMYYFK-UHFFFAOYSA-H
MW4917.37 g/mol
LogP45.27
Rot. Bonds26

About 4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium)

4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium) (PubChem CID 158213673) has the molecular formula C166H101F8I17O20S6 and a molecular weight of 4917.37 g/mol. Its IUPAC name is 4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium)
PubChem CID158213673
Molecular FormulaC166H101F8I17O20S6
Molecular Weight4917.37 g/mol
Exact Mass4914.88
IUPAC Name4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium)
SMILESO=C(CI)Oc1c(I)cc(I)cc1C(=O)[O-].O=C(O)c1c(I)cc(I)c([O-])c1I.O=C(O)c1cc(I)c([O-])c(I)c1.O=C(Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)Oc1c(I)cc(I)cc1I.O=C([O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H13S.4C18H15S.2C14H3F4I3O4.C9H5I3O4.C7H3I3O3.C7H3I3O2.C7H4I2O3/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-8-6(13(22)23)7(9(16)11(18)10(8)17)14(24)25-12-4(20)1-3(19)2-5(12)21;15-7-6(13(22)23)8(16)10(18)12(9(7)17)25-14(24)4-1-3(19)2-5(20)11(4)21;10-3-7(13)16-8-5(9(14)15)1-4(11)2-6(8)12;8-2-1-3(9)6(11)5(10)4(2)7(12)13;8-3-1-4(7(11)12)6(10)5(9)2-3;8-4-1-3(7(11)12)2-5(9)6(4)10/h2*1-13H;4*1-15H;2*1-2H,(H,22,23);1-2H,3H2,(H,14,15);1,11H,(H,12,13);1-2H,(H,11,12);1-2,10H,(H,11,12)/q6*+1;;;;;;/p-6
InChIKeyGCJNAVKCVMYYFK-UHFFFAOYSA-H
XLogP45.27
TPSA360.14 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004917.37
LogP ≤ 545.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium)?
The IUPAC name of 4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium) (CID 158213673) is 4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium).
What is the SMILES notation for 4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium)?
The canonical SMILES for 4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium) is O=C(CI)Oc1c(I)cc(I)cc1C(=O)[O-].O=C(O)c1c(I)cc(I)c([O-])c1I.O=C(O)c1cc(I)c([O-])c(I)c1.O=C(Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)Oc1c(I)cc(I)cc1I.O=C([O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium)?
The InChIKey is GCJNAVKCVMYYFK-UHFFFAOYSA-H. The full InChI is InChI=1S/2C18H13S.4C18H15S.2C14H3F4I3O4.C9H5I3O4.C7H3I3O3.C7H3I3O2.C7H4I2O3/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-8-6(13(22)23)7(9(16)11(18)10(8)17)14(24)25-12-4(20)1-3(19)2-5(12)21;15-7-6(13(22)23)8(16)10(18)12(9(7)17)25-14(24)4-1-3(19)2-5(20)11(4)21;10-3-7(13)16-8-5(9(14)15)1-4(11)2-6(8)12;8-2-1-3(9)6(11)5(10)4(2)7(12)13;8-3-1-4(7(11)12)6(10)5(9)2-3;8-4-1-3(7(11)12)2-5(9)6(4)10/h2*1-13H;4*1-15H;2*1-2H,(H,22,23);1-2H,3H2,(H,14,15);1,11H,(H,12,13);1-2H,(H,11,12);1-2,10H,(H,11,12)/q6*+1;;;;;;/p-6.
What are the key properties of 4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium)?
4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium) has a molecular weight of 4917.37 g/mol, XLogP of 45.27, 26 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-2,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;3,5-diiodo-2-(2-iodoacetyl)oxybenzoate;bis(5-phenyldibenzothiophen-5-ium);2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;2,3,5-triiodobenzoate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 158213673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).