2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate

C19H13BrF3NO4S — CID 175949346

IUPAC2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESC[n+]1cccc(-c2cccc3c2oc2ccccc23)c1Br.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H13BrNO.CHF3O3S/c1-20-11-5-9-15(18(20)19)14-8-4-7-13-12-6-2-3-10-16(12)21-17(13)14;2-1(3,4)8(5,6)7/h2-11H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyAYXQWFLJTMMLGU-UHFFFAOYSA-M
MW488.28 g/mol
LogP4.89
Rot. Bonds1

About 2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate

2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 175949346) has the molecular formula C19H13BrF3NO4S and a molecular weight of 488.28 g/mol. Its IUPAC name is 2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID175949346
Molecular FormulaC19H13BrF3NO4S
Molecular Weight488.28 g/mol
Exact Mass486.97
IUPAC Name2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESC[n+]1cccc(-c2cccc3c2oc2ccccc23)c1Br.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H13BrNO.CHF3O3S/c1-20-11-5-9-15(18(20)19)14-8-4-7-13-12-6-2-3-10-16(12)21-17(13)14;2-1(3,4)8(5,6)7/h2-11H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyAYXQWFLJTMMLGU-UHFFFAOYSA-M
XLogP4.89
TPSA74.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.28
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-6-dibenzofuran-4-yldibenzofuran
CID 147905511
sodium;dibenzofuran-4-sulfonate;hydrate
CID 23670751
5-bromo-2-dibenzofuran-4-ylbenzoic acid
CID 122634670
4-(4-bromophenyl)sulfonyl-2-dibenzofuran-4-ylaniline
CID 134465391
4-(4-bromophenyl)dibenzofuran
CID 59022098
(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
CID 155730533
11-bromo-14-(2-dibenzofuran-4-ylphenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-ol
CID 130463559
4-(9-oxoxanthen-4-yl)xanthen-9-one
CID 58280681
(4-bromophenyl)-(3-dibenzofuran-4-ylphenyl)methanone
CID 66669293
1-[5-bromo-2-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]ethanone
CID 142604922
4-(3-bromo-5-dibenzofuran-4-ylphenyl)dibenzofuran;methane
CID 142380453
4-(1-bromo-9,9-dimethylfluoren-3-yl)dibenzofuran
CID 135295825

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate (CID 175949346) is 2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate is C[n+]1cccc(-c2cccc3c2oc2ccccc23)c1Br.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is AYXQWFLJTMMLGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13BrNO.CHF3O3S/c1-20-11-5-9-15(18(20)19)14-8-4-7-13-12-6-2-3-10-16(12)21-17(13)14;2-1(3,4)8(5,6)7/h2-11H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate?
2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 488.28 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-dibenzofuran-4-yl-1-methylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 175949346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).