5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one

C105H72I12O12S7+4 — CID 158013630

IUPAC5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one
SMILESIc1cc(I)c(OCCOc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)c(I)c1.O=S1(=O)c2ccccc2[S+](c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc21.O=S1c2ccccc2[S+](c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc21.O=c1c2ccccc2[s+](-c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc12
InChIInChI=1S/C27H18I3O3S.C26H18I3O4S2.C26H18I3O3S2.C26H18I3O2S2/c28-17-15-22(29)27(23(30)16-17)33-14-13-32-18-9-11-19(12-10-18)34-24-7-3-1-5-20(24)26(31)21-6-2-4-8-25(21)34;27-17-15-20(28)26(21(29)16-17)33-14-13-32-18-9-11-19(12-10-18)34-22-5-1-3-7-24(22)35(30,31)25-8-4-2-6-23(25)34;27-17-15-20(28)26(21(29)16-17)32-14-13-31-18-9-11-19(12-10-18)33-22-5-1-3-7-24(22)34(30)25-8-4-2-6-23(25)33;27-17-15-20(28)26(21(29)16-17)31-14-13-30-18-9-11-19(12-10-18)33-24-7-3-1-5-22(24)32-23-6-2-4-8-25(23)33/h1-12,15-16H,13-14H2;1-12,15-16H,13-14H2;1-12,15-16H,13-14H2;1-12,15-16H,13-14H2/q4*+1
InChIKeyFFETWGHFAJXVIR-UHFFFAOYSA-N
MW3273.04 g/mol
LogP31.61
Rot. Bonds24

About 5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one

5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one (PubChem CID 158013630) has the molecular formula C105H72I12O12S7+4 and a molecular weight of 3273.04 g/mol. Its IUPAC name is 5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one.

Molecular Properties

Compound Name5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one
PubChem CID158013630
Molecular FormulaC105H72I12O12S7+4
Molecular Weight3273.04 g/mol
Exact Mass3271.16
IUPAC Name5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one
SMILESIc1cc(I)c(OCCOc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)c(I)c1.O=S1(=O)c2ccccc2[S+](c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc21.O=S1c2ccccc2[S+](c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc21.O=c1c2ccccc2[s+](-c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc12
InChIInChI=1S/C27H18I3O3S.C26H18I3O4S2.C26H18I3O3S2.C26H18I3O2S2/c28-17-15-22(29)27(23(30)16-17)33-14-13-32-18-9-11-19(12-10-18)34-24-7-3-1-5-20(24)26(31)21-6-2-4-8-25(21)34;27-17-15-20(28)26(21(29)16-17)33-14-13-32-18-9-11-19(12-10-18)34-22-5-1-3-7-24(22)35(30,31)25-8-4-2-6-23(25)34;27-17-15-20(28)26(21(29)16-17)32-14-13-31-18-9-11-19(12-10-18)33-22-5-1-3-7-24(22)34(30)25-8-4-2-6-23(25)33;27-17-15-20(28)26(21(29)16-17)31-14-13-30-18-9-11-19(12-10-18)33-24-7-3-1-5-22(24)32-23-6-2-4-8-25(23)33/h1-12,15-16H,13-14H2;1-12,15-16H,13-14H2;1-12,15-16H,13-14H2;1-12,15-16H,13-14H2/q4*+1
InChIKeyFFETWGHFAJXVIR-UHFFFAOYSA-N
XLogP31.61
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003273.04
LogP ≤ 531.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one with MolForge

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Related Compounds

10-[4-[2-(2,4,6-Triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one
CID 146998384
10-(4-Methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one
CID 157084633
5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one
CID 157209389
[4-(9-Oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
CID 157403767
5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 158022280
Bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium
CID 158053601
Diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 158309954
Diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate
CID 158585997
[4-(2-Iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate
CID 158683286
5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one
CID 158904245
Sodium;methane;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);9-oxothioxanthen-2-olate
CID 159010672
Sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate
CID 159520245

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one?
The IUPAC name of 5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one (CID 158013630) is 5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one.
What is the SMILES notation for 5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one?
The canonical SMILES for 5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one is Ic1cc(I)c(OCCOc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)c(I)c1.O=S1(=O)c2ccccc2[S+](c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc21.O=S1c2ccccc2[S+](c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc21.O=c1c2ccccc2[s+](-c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc12.
What is the InChIKey of 5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one?
The InChIKey is FFETWGHFAJXVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18I3O3S.C26H18I3O4S2.C26H18I3O3S2.C26H18I3O2S2/c28-17-15-22(29)27(23(30)16-17)33-14-13-32-18-9-11-19(12-10-18)34-24-7-3-1-5-20(24)26(31)21-6-2-4-8-25(21)34;27-17-15-20(28)26(21(29)16-17)33-14-13-32-18-9-11-19(12-10-18)34-22-5-1-3-7-24(22)35(30,31)25-8-4-2-6-23(25)34;27-17-15-20(28)26(21(29)16-17)32-14-13-31-18-9-11-19(12-10-18)33-22-5-1-3-7-24(22)34(30)25-8-4-2-6-23(25)33;27-17-15-20(28)26(21(29)16-17)31-14-13-30-18-9-11-19(12-10-18)33-24-7-3-1-5-22(24)32-23-6-2-4-8-25(23)33/h1-12,15-16H,13-14H2;1-12,15-16H,13-14H2;1-12,15-16H,13-14H2;1-12,15-16H,13-14H2/q4*+1.
What are the key properties of 5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one?
5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one has a molecular weight of 3273.04 g/mol, XLogP of 31.61, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one is sourced from PubChem (CID 158013630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).