5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium

C27H22IOS+ — CID 166037490

IUPAC5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
SMILESCC(C)(Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)c1ccc(I)cc1
InChIInChI=1S/C27H22IOS/c1-27(2,19-11-13-20(28)14-12-19)29-21-15-17-22(18-16-21)30-25-9-5-3-7-23(25)24-8-4-6-10-26(24)30/h3-18H,1-2H3/q+1
InChIKeyVXXAJRIESROSQQ-UHFFFAOYSA-N
MW521.44 g/mol
LogP8.65
Rot. Bonds4

About 5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium

5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium (PubChem CID 166037490) has the molecular formula C27H22IOS+ and a molecular weight of 521.44 g/mol. Its IUPAC name is 5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
PubChem CID166037490
Molecular FormulaC27H22IOS+
Molecular Weight521.44 g/mol
Exact Mass521.04
IUPAC Name5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
SMILESCC(C)(Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)c1ccc(I)cc1
InChIInChI=1S/C27H22IOS/c1-27(2,19-11-13-20(28)14-12-19)29-21-15-17-22(18-16-21)30-25-9-5-3-7-23(25)24-8-4-6-10-26(24)30/h3-18H,1-2H3/q+1
InChIKeyVXXAJRIESROSQQ-UHFFFAOYSA-N
XLogP8.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 58.65
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

10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one
CID 140644207
[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]-phenyliodanium
CID 167331565
2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 171470562
5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium
CID 168757603
5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium
CID 58952765
5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
CID 162696190
5-(3,5-diiodophenyl)dibenzothiophen-5-ium
CID 176607373
5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037488
5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037510
2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
CID 166037499
(4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate
CID 171591109
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium (CID 166037490) is 5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium is CC(C)(Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)c1ccc(I)cc1.
What is the InChIKey of 5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium?
The InChIKey is VXXAJRIESROSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IOS/c1-27(2,19-11-13-20(28)14-12-19)29-21-15-17-22(18-16-21)30-25-9-5-3-7-23(25)24-8-4-6-10-26(24)30/h3-18H,1-2H3/q+1.
What are the key properties of 5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium?
5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium has a molecular weight of 521.44 g/mol, XLogP of 8.65, 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-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 166037490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).