5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium

C22H19I2S+ — CID 58952765

IUPAC5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium
SMILESCC(C)(C)c1ccc(-[s+]2c3ccc(I)cc3c3cc(I)ccc32)cc1
InChIInChI=1S/C22H19I2S/c1-22(2,3)14-4-8-17(9-5-14)25-20-10-6-15(23)12-18(20)19-13-16(24)7-11-21(19)25/h4-13H,1-3H3/q+1
InChIKeyILDOHCUEESYYND-UHFFFAOYSA-N
MW569.27 g/mol
LogP8.24
Rot. Bonds1

About 5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium

5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium (PubChem CID 58952765) has the molecular formula C22H19I2S+ and a molecular weight of 569.27 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium
PubChem CID58952765
Molecular FormulaC22H19I2S+
Molecular Weight569.27 g/mol
Exact Mass568.93
IUPAC Name5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium
SMILESCC(C)(C)c1ccc(-[s+]2c3ccc(I)cc3c3cc(I)ccc32)cc1
InChIInChI=1S/C22H19I2S/c1-22(2,3)14-4-8-17(9-5-14)25-20-10-6-15(23)12-18(20)19-13-16(24)7-11-21(19)25/h4-13H,1-3H3/q+1
InChIKeyILDOHCUEESYYND-UHFFFAOYSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.27
LogP ≤ 58.24
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-fluorophenyl)-2,8-diiododibenzothiophen-5-ium
CID 163823538
5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
CID 166037490
1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium
CID 59427033
5,11-bis(4-tert-butylphenyl)-3,9-diiodoindolo[3,2-b]carbazole
CID 71140489
1-tert-butyl-4-iodobenzene;hydron;tetrafluoroborate
CID 174811942
bis(4-tert-butylphenyl)-(4-iodophenyl)tellanium
CID 171726684
acetic acid;1-tert-butyl-4-iodobenzene
CID 172850232
5-(3,5-diiodophenyl)dibenzothiophen-5-ium
CID 176607373
2-(4-tert-butylphenyl)-5-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-iodophenyl]-1,3,4-oxadiazole
CID 11767205
5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
CID 162696190
2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium
CID 58952760
2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline
CID 66081770

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium?
The IUPAC name of 5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium (CID 58952765) is 5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium?
The canonical SMILES for 5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium is CC(C)(C)c1ccc(-[s+]2c3ccc(I)cc3c3cc(I)ccc32)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium?
The InChIKey is ILDOHCUEESYYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19I2S/c1-22(2,3)14-4-8-17(9-5-14)25-20-10-6-15(23)12-18(20)19-13-16(24)7-11-21(19)25/h4-13H,1-3H3/q+1.
What are the key properties of 5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium?
5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium has a molecular weight of 569.27 g/mol, XLogP of 8.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium is sourced from PubChem (CID 58952765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).