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

C33H25FNOS+ — CID 166037604

IUPAC2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5Cc6ccccc6S5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C33H25FNOS/c1-20-10-15-24-25-16-17-26(34)31(33(25)36-32(24)30(20)27-8-5-6-18-35(27)2)22-13-11-21(12-14-22)29-19-23-7-3-4-9-28(23)37-29/h3-18,29H,19H2,1-2H3/q+1
InChIKeyUSBORYXTSKSMNV-UHFFFAOYSA-N
MW502.63 g/mol
LogP8.58
Rot. Bonds3

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

2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166037604) has the molecular formula C33H25FNOS+ and a molecular weight of 502.63 g/mol. Its IUPAC name is 2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166037604
Molecular FormulaC33H25FNOS+
Molecular Weight502.63 g/mol
Exact Mass502.16
IUPAC Name2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5Cc6ccccc6S5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C33H25FNOS/c1-20-10-15-24-25-16-17-26(34)31(33(25)36-32(24)30(20)27-8-5-6-18-35(27)2)22-13-11-21(12-14-22)29-19-23-7-3-4-9-28(23)37-29/h3-18,29H,19H2,1-2H3/q+1
InChIKeyUSBORYXTSKSMNV-UHFFFAOYSA-N
XLogP8.58
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 58.58
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-[3-(Trifluoromethylsulfanyl)dibenzofuran-4-yl]pyridine
CID 132608407
2-Dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine
CID 90138354
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
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166037604) is 2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5Cc6ccccc6S5)cc4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is USBORYXTSKSMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FNOS/c1-20-10-15-24-25-16-17-26(34)31(33(25)36-32(24)30(20)27-8-5-6-18-35(27)2)22-13-11-21(12-14-22)29-19-23-7-3-4-9-28(23)37-29/h3-18,29H,19H2,1-2H3/q+1.
What are the key properties of 2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 502.63 g/mol, XLogP of 8.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166037604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).