5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium

C25H17I2OS+ — CID 166037510

IUPAC5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
SMILESIc1ccc(COc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)cc1I
InChIInChI=1S/C25H17I2OS/c26-22-14-9-17(15-23(22)27)16-28-18-10-12-19(13-11-18)29-24-7-3-1-5-20(24)21-6-2-4-8-25(21)29/h1-15H,16H2/q+1
InChIKeyLSDSTUZJOBKNRB-UHFFFAOYSA-N
MW619.29 g/mol
LogP8.52
Rot. Bonds4

About 5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium

5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium (PubChem CID 166037510) has the molecular formula C25H17I2OS+ and a molecular weight of 619.29 g/mol. Its IUPAC name is 5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
PubChem CID166037510
Molecular FormulaC25H17I2OS+
Molecular Weight619.29 g/mol
Exact Mass618.91
IUPAC Name5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
SMILESIc1ccc(COc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)cc1I
InChIInChI=1S/C25H17I2OS/c26-22-14-9-17(15-23(22)27)16-28-18-10-12-19(13-11-18)29-24-7-3-1-5-20(24)21-6-2-4-8-25(21)29/h1-15H,16H2/q+1
InChIKeyLSDSTUZJOBKNRB-UHFFFAOYSA-N
XLogP8.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.29
LogP ≤ 58.52
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-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037462
2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
CID 166037499
[4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium
CID 165155217
5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium
CID 168757603
5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
CID 162696190
5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107
2,6-diiodo-4-[(4-phenylmethoxyphenyl)methyl]phenol
CID 54243876
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
2-bromo-1-iodo-4-phenylmethoxybenzene
CID 134128585
4-[(4-iodophenoxy)methyl]-1,2-dimethoxybenzene
CID 61400160

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium (CID 166037510) is 5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium is Ic1ccc(COc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)cc1I.
What is the InChIKey of 5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
The InChIKey is LSDSTUZJOBKNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17I2OS/c26-22-14-9-17(15-23(22)27)16-28-18-10-12-19(13-11-18)29-24-7-3-1-5-20(24)21-6-2-4-8-25(21)29/h1-15H,16H2/q+1.
What are the key properties of 5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium has a molecular weight of 619.29 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 166037510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).