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

C25H17FNOS2+ — CID 164849402

IUPAC2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4csc5ccsc45)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C25H17FNOS2/c1-14-6-7-15-16-8-9-18(26)22(17-13-30-20-10-12-29-25(17)20)24(16)28-23(15)21(14)19-5-3-4-11-27(19)2/h3-13H,1-2H3/q+1
InChIKeyKEXREUAQNCGJKD-UHFFFAOYSA-N
MW430.55 g/mol
LogP7.47
Rot. Bonds2

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

2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 164849402) 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-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID164849402
Molecular FormulaC25H17FNOS2+
Molecular Weight430.55 g/mol
Exact Mass430.07
IUPAC Name2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4csc5ccsc45)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C25H17FNOS2/c1-14-6-7-15-16-8-9-18(26)22(17-13-30-20-10-12-29-25(17)20)24(16)28-23(15)21(14)19-5-3-4-11-27(19)2/h3-13H,1-2H3/q+1
InChIKeyKEXREUAQNCGJKD-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 164849402) is 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4csc5ccsc45)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is KEXREUAQNCGJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FNOS2/c1-14-6-7-15-16-8-9-18(26)22(17-13-30-20-10-12-29-25(17)20)24(16)28-23(15)21(14)19-5-3-4-11-27(19)2/h3-13H,1-2H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(7-fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-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-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 164849402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).