2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C26H21FNOS+ — CID 166051831

IUPAC2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5c(s4)CCC5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C26H21FNOS/c1-15-9-10-17-18-11-12-19(27)24(22-14-16-6-5-8-21(16)30-22)26(18)29-25(17)23(15)20-7-3-4-13-28(20)2/h3-4,7,9-14H,5-6,8H2,1-2H3/q+1
InChIKeyAGHHZOWNDVTTQA-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.74
Rot. Bonds2

About 2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051831) has the molecular formula C26H21FNOS+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051831
Molecular FormulaC26H21FNOS+
Molecular Weight414.53 g/mol
Exact Mass414.13
IUPAC Name2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5c(s4)CCC5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C26H21FNOS/c1-15-9-10-17-18-11-12-19(27)24(22-14-16-6-5-8-21(16)30-22)26(18)29-25(17)23(15)20-7-3-4-13-28(20)2/h3-4,7,9-14H,5-6,8H2,1-2H3/q+1
InChIKeyAGHHZOWNDVTTQA-UHFFFAOYSA-N
XLogP6.74
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
2-[3-(Trifluoromethylsulfanyl)dibenzofuran-4-yl]pyridine
CID 132608407
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-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051831) is 2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cc5c(s4)CCC5)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is AGHHZOWNDVTTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FNOS/c1-15-9-10-17-18-11-12-19(27)24(22-14-16-6-5-8-21(16)30-22)26(18)29-25(17)23(15)20-7-3-4-13-28(20)2/h3-4,7,9-14H,5-6,8H2,1-2H3/q+1.
What are the key properties of 2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 414.53 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).