4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium

C22H15FN+ — CID 153340776

IUPAC4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C#Cc2c3ccccc3cc3ccccc23)cc1F
InChIInChI=1S/C22H15FN/c1-24-13-12-16(14-22(24)23)10-11-21-19-8-4-2-6-17(19)15-18-7-3-5-9-20(18)21/h2-9,12-15H,1H3/q+1
InChIKeyWPBFJSLHHUDUKF-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.36
Rot. Bonds

About 4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium

4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium (PubChem CID 153340776) has the molecular formula C22H15FN+ and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium
PubChem CID153340776
Molecular FormulaC22H15FN+
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Name4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C#Cc2c3ccccc3cc3ccccc23)cc1F
InChIInChI=1S/C22H15FN/c1-24-13-12-16(14-22(24)23)10-11-21-19-8-4-2-6-17(19)15-18-7-3-5-9-20(18)21/h2-9,12-15H,1H3/q+1
InChIKeyWPBFJSLHHUDUKF-UHFFFAOYSA-N
XLogP4.36
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-anthracen-9-yl-2-fluoro-1-methylpyridin-1-ium;ethane
CID 153340780
5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 86099718
9,10-bis(2-naphthalen-2-ylethynyl)anthracene
CID 101489340
(1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol
CID 101408023
2-(2-anthracen-9-ylethynyl)-1-methylimidazole
CID 139181538
2-fluoro-1-methyl-4-(10-phenylanthracen-9-yl)pyridin-1-ium iodide
CID 155433472
9-[2-[7-(2-anthracen-9-ylethynyl)-9,9-diheptylfluoren-2-yl]ethynyl]-10-[2-[7-[2-[10-[2-[7-(2-anthracen-9-ylethynyl)-9,9-diheptylfluoren-2-yl]ethynyl]anthracen-9-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]anthracene
CID 102318982
1-[2-(3-fluorophenyl)ethynyl]naphthalene
CID 171990074
2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde
CID 101156959
benzene;9-ethynylanthracene
CID 161110556
9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene
CID 132574578
57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne
CID 101404037

Frequently Asked Questions

What is the IUPAC name of 4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium?
The IUPAC name of 4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium (CID 153340776) is 4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium.
What is the SMILES notation for 4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium?
The canonical SMILES for 4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium is C[n+]1ccc(C#Cc2c3ccccc3cc3ccccc23)cc1F.
What is the InChIKey of 4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium?
The InChIKey is WPBFJSLHHUDUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN/c1-24-13-12-16(14-22(24)23)10-11-21-19-8-4-2-6-17(19)15-18-7-3-5-9-20(18)21/h2-9,12-15H,1H3/q+1.
What are the key properties of 4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium?
4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium has a molecular weight of 312.37 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anthracen-9-ylethynyl)-2-fluoro-1-methylpyridin-1-ium is sourced from PubChem (CID 153340776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).