2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C27H19FNOS+ — CID 164849211

IUPAC2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccsc5c4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H19FNOS/c1-16-6-9-19-20-10-11-21(28)25(18-8-7-17-12-14-31-23(17)15-18)27(20)30-26(19)24(16)22-5-3-4-13-29(22)2/h3-15H,1-2H3/q+1
InChIKeyTWUQEGDVSOBEMO-UHFFFAOYSA-N
MW424.52 g/mol
LogP7.41
Rot. Bonds2

About 2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 164849211) has the molecular formula C27H19FNOS+ and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID164849211
Molecular FormulaC27H19FNOS+
Molecular Weight424.52 g/mol
Exact Mass424.12
IUPAC Name2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccsc5c4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H19FNOS/c1-16-6-9-19-20-10-11-21(28)25(18-8-7-17-12-14-31-23(17)15-18)27(20)30-26(19)24(16)22-5-3-4-13-29(22)2/h3-15H,1-2H3/q+1
InChIKeyTWUQEGDVSOBEMO-UHFFFAOYSA-N
XLogP7.41
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 57.41
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 164849211) is 2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5ccsc5c4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is TWUQEGDVSOBEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FNOS/c1-16-6-9-19-20-10-11-21(28)25(18-8-7-17-12-14-31-23(17)15-18)27(20)30-26(19)24(16)22-5-3-4-13-29(22)2/h3-15H,1-2H3/q+1.
What are the key properties of 2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 424.52 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 164849211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).