5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline

C81H79F2N9O6S3 — CID 161310029

IUPAC5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline
SMILESCC.CC.COc1nc(C)cc(-c2ccco2)n1.CS(=O)(=O)O.Cc1c(-c2ccsc2)ccc2nccn12.Cc1cc(-c2cccc3c2oc2ccccc23)n(C)n1.Cc1ccc(-c2cccnc2)cc1.Cc1cccc(-c2c(F)cccc2F)n1.c1csc(-c2ccc3ccccc3n2)c1
InChIInChI=1S/C17H14N2O.C13H9NS.C12H9F2N.C12H10N2S.C12H11N.C10H10N2O2.2C2H6.CH4O3S/c1-11-10-15(19(2)18-11)14-8-5-7-13-12-6-3-4-9-16(12)20-17(13)14;1-2-5-11-10(4-1)7-8-12(14-11)13-6-3-9-15-13;1-8-4-2-7-11(15-8)12-9(13)5-3-6-10(12)14;1-9-11(10-4-7-15-8-10)2-3-12-13-5-6-14(9)12;1-10-4-6-11(7-5-10)12-3-2-8-13-9-12;1-7-6-8(9-4-3-5-14-9)12-10(11-7)13-2;2*1-2;1-5(2,3)4/h3-10H,1-2H3;1-9H;2-7H,1H3;2-8H,1H3;2-9H,1H3;3-6H,1-2H3;2*1-2H3;1H3,(H,2,3,4)
InChIKeyVQNCUMJKVSREJY-UHFFFAOYSA-N
MW1408.78 g/mol
LogP21.63
Rot. Bonds7

About 5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline

5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline (PubChem CID 161310029) has the molecular formula C81H79F2N9O6S3 and a molecular weight of 1408.78 g/mol. Its IUPAC name is 5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline.

Molecular Properties

Compound Name5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline
PubChem CID161310029
Molecular FormulaC81H79F2N9O6S3
Molecular Weight1408.78 g/mol
Exact Mass1407.53
IUPAC Name5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline
SMILESCC.CC.COc1nc(C)cc(-c2ccco2)n1.CS(=O)(=O)O.Cc1c(-c2ccsc2)ccc2nccn12.Cc1cc(-c2cccc3c2oc2ccccc23)n(C)n1.Cc1ccc(-c2cccnc2)cc1.Cc1cccc(-c2c(F)cccc2F)n1.c1csc(-c2ccc3ccccc3n2)c1
InChIInChI=1S/C17H14N2O.C13H9NS.C12H9F2N.C12H10N2S.C12H11N.C10H10N2O2.2C2H6.CH4O3S/c1-11-10-15(19(2)18-11)14-8-5-7-13-12-6-3-4-9-16(12)20-17(13)14;1-2-5-11-10(4-1)7-8-12(14-11)13-6-3-9-15-13;1-8-4-2-7-11(15-8)12-9(13)5-3-6-10(12)14;1-9-11(10-4-7-15-8-10)2-3-12-13-5-6-14(9)12;1-10-4-6-11(7-5-10)12-3-2-8-13-9-12;1-7-6-8(9-4-3-5-14-9)12-10(11-7)13-2;2*1-2;1-5(2,3)4/h3-10H,1-2H3;1-9H;2-7H,1H3;2-8H,1H3;2-9H,1H3;3-6H,1-2H3;2*1-2H3;1H3,(H,2,3,4)
InChIKeyVQNCUMJKVSREJY-UHFFFAOYSA-N
XLogP21.63
TPSA189.45 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.78
LogP ≤ 521.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline with MolForge

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Related Compounds

N,N-bis[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-phenylbenzene-2-id-1-yl]-4,6-dimethylpyrimidin-5-amine;N,N-bis[3-[2-(2,6-dimethylphenyl)thieno[3,2-c]pyridin-4-yl]-5-phenylbenzene-2-id-1-yl]-2,4-dimethylpyridin-3-amine;N-[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-methylbenzene-2-id-1-yl]-N-[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-(trifluoromethyl)benzene-2-id-1-yl]-4,6-dimethylpyrimidin-5-amine;N-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]-3-phenyl-N-(2-phenylphenyl)-5-[2-(4-phenylphenyl)furo[3,2-c]pyridin-4-yl]benzene-6-id-1-amine;tetrakis(platinum(2+))
CID 157550492
CID 159306406
CID 159306406
3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide
CID 172958754
N-[[4-[2-(2-amino-3-pyridinyl)-5-(furan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide;2-[4-[2-(2-amino-3-pyridinyl)-6-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]-N-(2-methylquinolin-6-yl)acetamide;N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
CID 89120208
CID 157061310
CID 157061310
2-(1-Benzothiophen-3-yl)-5-(imidazol-1-ylmethyl)pyridine;2,3-bis(furan-2-yl)-5-(imidazol-1-ylmethyl)pyridine;2-(2-fluorophenyl)-5-(imidazol-1-ylmethyl)pyridine;2-(furan-3-yl)-5-(imidazol-1-ylmethyl)pyridine;5-(imidazol-1-ylmethyl)-2-naphthalen-1-ylpyridine;2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]aniline;5-[5-(imidazol-1-ylmethyl)-2-pyridinyl]thiophene-2-carbaldehyde;2-phenyl-5-(1,2,4-triazol-4-ylmethyl)pyridine
CID 157061534
7-[9-(4-Dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]quinoline;6-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzimidazolo[1,2-c]quinazoline;2-[4-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-3-yl]phenyl]-1-phenylbenzimidazole;2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-1,10-phenanthroline;6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]benzimidazolo[1,2-c]quinazoline;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]benzo[h]quinoline;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1,10-phenanthroline;2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]-4-phenylquinoline;4-phenyl-2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]quinazoline
CID 157098124
2-cyclopropyl-N-(5-fluoro-4,8-dimethyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)imidazo[1,5-a]pyrimidine-8-carboxamide;4-(difluoromethyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)imidazo[1,5-a]pyrimidine-8-carboxamide;2,4-dimethyl-N-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)imidazo[1,5-a]pyrimidine-8-carboxamide;2,4-dimethyl-N-(6-thiophen-2-yl-3-pyridinyl)imidazo[1,5-a]pyrimidine-8-carboxamide;N-[4-(furan-2-yl)phenyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide;N-[6-(furan-2-yl)-3-pyridinyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide;2-methyl-4-propan-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]imidazo[1,5-a]pyrimidine-8-carboxamide
CID 157171687
2-([1]Benzofuro[7,6-g][1]benzofuran-2-yl)dibenzothiophene 5,5-dioxide;2-([1]benzofuro[7,6-g][1]benzofuran-2-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine;2-([1]benzofuro[7,6-g][1]benzofuran-2-yl)quinoxaline;2-[3-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-([1]benzothiolo[7,6-g][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157217648
5-(1-Benzofuran-2-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-benzothiophen-2-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(3,5-dimethylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-[(4-methylphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
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8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;5,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 157346055
2-(1-Benzothiophen-3-yl)-5-(imidazol-1-ylmethyl)pyridine;2,3-bis(furan-2-yl)-5-(imidazol-1-ylmethyl)pyridine;2-(2-fluorophenyl)-5-(imidazol-1-ylmethyl)pyridine;2-(furan-3-yl)-5-(imidazol-1-ylmethyl)pyridine;5-(imidazol-1-ylmethyl)-2-naphthalen-1-ylpyridine;2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]aniline;5-[5-(imidazol-1-ylmethyl)-2-pyridinyl]thiophene-2-carbaldehyde;5-(imidazol-1-ylmethyl)-2-thiophen-2-ylpyridine
CID 157367851

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline?
The IUPAC name of 5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline (CID 161310029) is 5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline.
What is the SMILES notation for 5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline?
The canonical SMILES for 5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline is CC.CC.COc1nc(C)cc(-c2ccco2)n1.CS(=O)(=O)O.Cc1c(-c2ccsc2)ccc2nccn12.Cc1cc(-c2cccc3c2oc2ccccc23)n(C)n1.Cc1ccc(-c2cccnc2)cc1.Cc1cccc(-c2c(F)cccc2F)n1.c1csc(-c2ccc3ccccc3n2)c1.
What is the InChIKey of 5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline?
The InChIKey is VQNCUMJKVSREJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O.C13H9NS.C12H9F2N.C12H10N2S.C12H11N.C10H10N2O2.2C2H6.CH4O3S/c1-11-10-15(19(2)18-11)14-8-5-7-13-12-6-3-4-9-16(12)20-17(13)14;1-2-5-11-10(4-1)7-8-12(14-11)13-6-3-9-15-13;1-8-4-2-7-11(15-8)12-9(13)5-3-6-10(12)14;1-9-11(10-4-7-15-8-10)2-3-12-13-5-6-14(9)12;1-10-4-6-11(7-5-10)12-3-2-8-13-9-12;1-7-6-8(9-4-3-5-14-9)12-10(11-7)13-2;2*1-2;1-5(2,3)4/h3-10H,1-2H3;1-9H;2-7H,1H3;2-8H,1H3;2-9H,1H3;3-6H,1-2H3;2*1-2H3;1H3,(H,2,3,4).
What are the key properties of 5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline?
5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline has a molecular weight of 1408.78 g/mol, XLogP of 21.63, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzofuran-4-yl-1,3-dimethylpyrazole;2-(2,6-difluorophenyl)-6-methylpyridine;ethane;4-(furan-2-yl)-2-methoxy-6-methylpyrimidine;methanesulfonic acid;3-(4-methylphenyl)pyridine;5-methyl-6-thiophen-3-ylimidazo[1,2-a]pyridine;2-thiophen-2-ylquinoline is sourced from PubChem (CID 161310029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).