bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate

C151H87I20NO13S7+6 — CID 161177719

IUPACbis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C26H16I3O2S.C25H14I5O2S.C25H15I3NO2S.C25H14I3O3S.C25H14I3O2S2.C25H14I3O2S/c27-19-14-21(28)25(22(29)15-19)31-26(30)16-9-11-20(12-10-16)32-23-7-3-1-5-17(23)13-18-6-2-4-8-24(18)32;26-16-3-9-20(10-4-16)33(21-11-5-17(27)6-12-21)19-7-1-15(2-8-19)25(31)32-24-22(29)13-18(28)14-23(24)30;26-16-13-18(27)24(19(28)14-16)31-25(30)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)29-21-6-2-4-8-23(21)32;26-16-13-18(27)24(19(28)14-16)31-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)30-21-6-2-4-8-23(21)32;26-16-13-18(27)24(19(28)14-16)30-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)31-21-6-2-4-8-23(21)32;26-16-13-20(27)24(21(28)14-16)30-25(29)15-9-11-17(12-10-15)31-22-7-3-1-5-18(22)19-6-2-4-8-23(19)31/h1-12,14-15H,13H2;1-14H;1-14,29H;2*1-14H;1-14H/q6*+1
InChIKeyUSANSGGNOAFVBK-UHFFFAOYSA-N
MW4885.90 g/mol
LogP49.58
Rot. Bonds20

About bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate

bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate (PubChem CID 161177719) has the molecular formula C151H87I20NO13S7+6 and a molecular weight of 4885.90 g/mol. Its IUPAC name is bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate.

Molecular Properties

Compound Namebis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate
PubChem CID161177719
Molecular FormulaC151H87I20NO13S7+6
Molecular Weight4885.90 g/mol
Exact Mass4883.51
IUPAC Namebis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C26H16I3O2S.C25H14I5O2S.C25H15I3NO2S.C25H14I3O3S.C25H14I3O2S2.C25H14I3O2S/c27-19-14-21(28)25(22(29)15-19)31-26(30)16-9-11-20(12-10-16)32-23-7-3-1-5-17(23)13-18-6-2-4-8-24(18)32;26-16-3-9-20(10-4-16)33(21-11-5-17(27)6-12-21)19-7-1-15(2-8-19)25(31)32-24-22(29)13-18(28)14-23(24)30;26-16-13-18(27)24(19(28)14-16)31-25(30)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)29-21-6-2-4-8-23(21)32;26-16-13-18(27)24(19(28)14-16)31-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)30-21-6-2-4-8-23(21)32;26-16-13-18(27)24(19(28)14-16)30-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)31-21-6-2-4-8-23(21)32;26-16-13-20(27)24(21(28)14-16)30-25(29)15-9-11-17(12-10-15)31-22-7-3-1-5-18(22)19-6-2-4-8-23(19)31/h1-12,14-15H,13H2;1-14H;1-14,29H;2*1-14H;1-14H/q6*+1
InChIKeyUSANSGGNOAFVBK-UHFFFAOYSA-N
XLogP49.58
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004885.90
LogP ≤ 549.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate?
The IUPAC name of bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate (CID 161177719) is bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate.
What is the SMILES notation for bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate?
The canonical SMILES for bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate is O=C(Oc1c(I)cc(I)cc1I)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate?
The InChIKey is USANSGGNOAFVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16I3O2S.C25H14I5O2S.C25H15I3NO2S.C25H14I3O3S.C25H14I3O2S2.C25H14I3O2S/c27-19-14-21(28)25(22(29)15-19)31-26(30)16-9-11-20(12-10-16)32-23-7-3-1-5-17(23)13-18-6-2-4-8-24(18)32;26-16-3-9-20(10-4-16)33(21-11-5-17(27)6-12-21)19-7-1-15(2-8-19)25(31)32-24-22(29)13-18(28)14-23(24)30;26-16-13-18(27)24(19(28)14-16)31-25(30)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)29-21-6-2-4-8-23(21)32;26-16-13-18(27)24(19(28)14-16)31-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)30-21-6-2-4-8-23(21)32;26-16-13-18(27)24(19(28)14-16)30-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)31-21-6-2-4-8-23(21)32;26-16-13-20(27)24(21(28)14-16)30-25(29)15-9-11-17(12-10-15)31-22-7-3-1-5-18(22)19-6-2-4-8-23(19)31/h1-12,14-15H,13H2;1-14H;1-14,29H;2*1-14H;1-14H/q6*+1.
What are the key properties of bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate?
bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate has a molecular weight of 4885.90 g/mol, XLogP of 49.58, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-iodophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium;(2,4,6-triiodophenyl) 4-dibenzothiophen-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(10H-phenothiazin-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate;(2,4,6-triiodophenyl) 4-(9H-thioxanthen-10-ium-10-yl)benzoate is sourced from PubChem (CID 161177719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).