5-(3,5-diiodophenyl)dibenzothiophen-5-ium

C18H11I2S+ — CID 176607373

IUPAC5-(3,5-diiodophenyl)dibenzothiophen-5-ium
SMILESIc1cc(I)cc(-[s+]2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C18H11I2S/c19-12-9-13(20)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h1-11H/q+1
InChIKeyIWRBIYGFOVLWJM-UHFFFAOYSA-N
MW513.16 g/mol
LogP6.94
Rot. Bonds1

About 5-(3,5-diiodophenyl)dibenzothiophen-5-ium

5-(3,5-diiodophenyl)dibenzothiophen-5-ium (PubChem CID 176607373) has the molecular formula C18H11I2S+ and a molecular weight of 513.16 g/mol. Its IUPAC name is 5-(3,5-diiodophenyl)dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-(3,5-diiodophenyl)dibenzothiophen-5-ium
PubChem CID176607373
Molecular FormulaC18H11I2S+
Molecular Weight513.16 g/mol
Exact Mass512.87
IUPAC Name5-(3,5-diiodophenyl)dibenzothiophen-5-ium
SMILESIc1cc(I)cc(-[s+]2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C18H11I2S/c19-12-9-13(20)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h1-11H/q+1
InChIKeyIWRBIYGFOVLWJM-UHFFFAOYSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.16
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-triiodophenoxy)phenyl]dibenzothiophen-5-ium
CID 168757603
5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037488
5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107
2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 171470562
5-(3-fluorophenyl)dibenzothiophen-5-ium
CID 140660901
2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
CID 166037499
5-phenylnaphtho[2,3-b][1]benzothiol-5-ium
CID 155647570
5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
CID 162696190
10-phenylthioxanthen-10-ium-9-one
CID 18471230
(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
CID 147715188
1,4-diiodobenzene;1,3,5-triiodobenzene
CID 19861513
bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate
CID 159412379

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-diiodophenyl)dibenzothiophen-5-ium?
The IUPAC name of 5-(3,5-diiodophenyl)dibenzothiophen-5-ium (CID 176607373) is 5-(3,5-diiodophenyl)dibenzothiophen-5-ium.
What is the SMILES notation for 5-(3,5-diiodophenyl)dibenzothiophen-5-ium?
The canonical SMILES for 5-(3,5-diiodophenyl)dibenzothiophen-5-ium is Ic1cc(I)cc(-[s+]2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 5-(3,5-diiodophenyl)dibenzothiophen-5-ium?
The InChIKey is IWRBIYGFOVLWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11I2S/c19-12-9-13(20)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h1-11H/q+1.
What are the key properties of 5-(3,5-diiodophenyl)dibenzothiophen-5-ium?
5-(3,5-diiodophenyl)dibenzothiophen-5-ium has a molecular weight of 513.16 g/mol, XLogP of 6.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-diiodophenyl)dibenzothiophen-5-ium is sourced from PubChem (CID 176607373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).