5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium

C24H14I3OS+ — CID 168757603

IUPAC5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium
SMILESIc1cc(I)c(Oc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)c(I)c1
InChIInChI=1S/C24H14I3OS/c25-15-13-20(26)24(21(27)14-15)28-16-9-11-17(12-10-16)29-22-7-3-1-5-18(22)19-6-2-4-8-23(19)29/h1-14H/q+1
InChIKeyIMTOGPLSKHWEJK-UHFFFAOYSA-N
MW731.15 g/mol
LogP9.34
Rot. Bonds3

About 5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium

5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium (PubChem CID 168757603) has the molecular formula C24H14I3OS+ and a molecular weight of 731.15 g/mol. Its IUPAC name is 5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium
PubChem CID168757603
Molecular FormulaC24H14I3OS+
Molecular Weight731.15 g/mol
Exact Mass730.79
IUPAC Name5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium
SMILESIc1cc(I)c(Oc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)c(I)c1
InChIInChI=1S/C24H14I3OS/c25-15-13-20(26)24(21(27)14-15)28-16-9-11-17(12-10-16)29-22-7-3-1-5-18(22)19-6-2-4-8-23(19)29/h1-14H/q+1
InChIKeyIMTOGPLSKHWEJK-UHFFFAOYSA-N
XLogP9.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.15
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037488
5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
CID 162696190
2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
CID 166037499
5-(3,5-diiodophenyl)dibenzothiophen-5-ium
CID 176607373
diphenyl-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 153464220
5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037510
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712
5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
CID 166037490
diphenyl-[4-[2-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanium;diphenyl-[4-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]phenyl]sulfanium;diphenyl-[4-[3-(2,4,6-triiodophenoxy)propoxy]phenyl]sulfanium;5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]dibenzothiophen-5-ium;5-[4-[1-(2,4,6-triiodophenoxy)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
CID 161341979
5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107
1,3,5-triiodo-2-(3-iodophenoxy)benzene
CID 154130113
5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037462

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium (CID 168757603) is 5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium is Ic1cc(I)c(Oc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)c(I)c1.
What is the InChIKey of 5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium?
The InChIKey is IMTOGPLSKHWEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14I3OS/c25-15-13-20(26)24(21(27)14-15)28-16-9-11-17(12-10-16)29-22-7-3-1-5-18(22)19-6-2-4-8-23(19)29/h1-14H/q+1.
What are the key properties of 5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium?
5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium has a molecular weight of 731.15 g/mol, XLogP of 9.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 168757603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).