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

C25H16I3OS+ — CID 166037488

IUPAC5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
SMILESIc1cc(I)c(COc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)c(I)c1
InChIInChI=1S/C25H16I3OS/c26-16-13-22(27)21(23(28)14-16)15-29-17-9-11-18(12-10-17)30-24-7-3-1-5-19(24)20-6-2-4-8-25(20)30/h1-14H,15H2/q+1
InChIKeyLBYLCTDMEGWCJV-UHFFFAOYSA-N
MW745.18 g/mol
LogP9.12
Rot. Bonds4

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

5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium (PubChem CID 166037488) has the molecular formula C25H16I3OS+ and a molecular weight of 745.18 g/mol. Its IUPAC name is 5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
PubChem CID166037488
Molecular FormulaC25H16I3OS+
Molecular Weight745.18 g/mol
Exact Mass744.81
IUPAC Name5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
SMILESIc1cc(I)c(COc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)c(I)c1
InChIInChI=1S/C25H16I3OS/c26-16-13-22(27)21(23(28)14-16)15-29-17-9-11-18(12-10-17)30-24-7-3-1-5-19(24)20-6-2-4-8-25(20)30/h1-14H,15H2/q+1
InChIKeyLBYLCTDMEGWCJV-UHFFFAOYSA-N
XLogP9.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.18
LogP ≤ 59.12
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

2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
CID 166037499
5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037510
5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium
CID 168757603
5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037462
5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
CID 162696190
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
5-(3-ethoxyphenyl)dibenzothiophen-5-ium
CID 144723527
5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium
CID 163749688
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712
(4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate
CID 171591109
1,3-dichloro-2-[(4-iodophenoxy)methyl]benzene
CID 60627529

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium (CID 166037488) is 5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium is Ic1cc(I)c(COc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)c(I)c1.
What is the InChIKey of 5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
The InChIKey is LBYLCTDMEGWCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16I3OS/c26-16-13-22(27)21(23(28)14-16)15-29-17-9-11-18(12-10-17)30-24-7-3-1-5-19(24)20-6-2-4-8-25(20)30/h1-14H,15H2/q+1.
What are the key properties of 5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium has a molecular weight of 745.18 g/mol, XLogP of 9.12, 4 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-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 166037488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).