2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

C25H17FNOS2+ — CID 164849435

IUPAC2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5sccc5s4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C25H17FNOS2/c1-14-6-7-15-16-8-9-17(26)23(21-13-20-19(30-21)10-12-29-20)25(16)28-24(15)22(14)18-5-3-4-11-27(18)2/h3-13H,1-2H3/q+1
InChIKeyHLSKTYXSGQCICK-UHFFFAOYSA-N
MW430.55 g/mol
LogP7.47
Rot. Bonds2

About 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 164849435) has the molecular formula C25H17FNOS2+ and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID164849435
Molecular FormulaC25H17FNOS2+
Molecular Weight430.55 g/mol
Exact Mass430.07
IUPAC Name2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5sccc5s4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C25H17FNOS2/c1-14-6-7-15-16-8-9-17(26)23(21-13-20-19(30-21)10-12-29-20)25(16)28-24(15)22(14)18-5-3-4-11-27(18)2/h3-13H,1-2H3/q+1
InChIKeyHLSKTYXSGQCICK-UHFFFAOYSA-N
XLogP7.47
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Related Compounds

{1-[2-(2,5-dimethylphenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 5043514
2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
4-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583654
4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424
5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123195423
4-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123231826
4-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123267430
4-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123658201
4-(4-Fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123803089
5-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123894791
5-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123895174
5-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123980678

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 164849435) is 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cc5sccc5s4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is HLSKTYXSGQCICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FNOS2/c1-14-6-7-15-16-8-9-17(26)23(21-13-20-19(30-21)10-12-29-20)25(16)28-24(15)22(14)18-5-3-4-11-27(18)2/h3-13H,1-2H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 430.55 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 164849435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).