9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium

C97H83FN5O+5 — CID 157325419

IUPAC9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCOc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1.Cc1cc(C)c(-c2ccc3c(c2)-c2cccc[n+]2C3)c(C)c1.Cc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1.Cc1cccc(C)c1-c1ccc2c(c1)-c1cccc[n+]1C2.Fc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1
InChIInChI=1S/C21H20N.C20H18N.C19H16NO.C19H16N.C18H13FN/c1-14-10-15(2)21(16(3)11-14)17-7-8-18-13-22-9-5-4-6-20(22)19(18)12-17;1-14-6-5-7-15(2)20(14)16-9-10-17-13-21-11-4-3-8-19(21)18(17)12-16;1-21-17-9-7-14(8-10-17)15-5-6-16-13-20-11-3-2-4-19(20)18(16)12-15;1-14-5-7-15(8-6-14)16-9-10-17-13-20-11-3-2-4-19(20)18(17)12-16;19-16-8-6-13(7-9-16)14-4-5-15-12-20-10-2-1-3-18(20)17(15)11-14/h4-12H,13H2,1-3H3;3-12H,13H2,1-2H3;2-12H,13H2,1H3;2-12H,13H2,1H3;1-11H,12H2/q5*+1
InChIKeyAECZQWZERJIIJO-UHFFFAOYSA-N
MW1353.76 g/mol
LogP20.35
Rot. Bonds6

About 9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium

9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 157325419) has the molecular formula C97H83FN5O+5 and a molecular weight of 1353.76 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID157325419
Molecular FormulaC97H83FN5O+5
Molecular Weight1353.76 g/mol
Exact Mass1352.66
IUPAC Name9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCOc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1.Cc1cc(C)c(-c2ccc3c(c2)-c2cccc[n+]2C3)c(C)c1.Cc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1.Cc1cccc(C)c1-c1ccc2c(c1)-c1cccc[n+]1C2.Fc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1
InChIInChI=1S/C21H20N.C20H18N.C19H16NO.C19H16N.C18H13FN/c1-14-10-15(2)21(16(3)11-14)17-7-8-18-13-22-9-5-4-6-20(22)19(18)12-17;1-14-6-5-7-15(2)20(14)16-9-10-17-13-21-11-4-3-8-19(21)18(17)12-16;1-21-17-9-7-14(8-10-17)15-5-6-16-13-20-11-3-2-4-19(20)18(16)12-15;1-14-5-7-15(8-6-14)16-9-10-17-13-20-11-3-2-4-19(20)18(17)12-16;19-16-8-6-13(7-9-16)14-4-5-15-12-20-10-2-1-3-18(20)17(15)11-14/h4-12H,13H2,1-3H3;3-12H,13H2,1-2H3;2-12H,13H2,1H3;2-12H,13H2,1H3;1-11H,12H2/q5*+1
InChIKeyAECZQWZERJIIJO-UHFFFAOYSA-N
XLogP20.35
TPSA28.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001353.76
LogP ≤ 520.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium with MolForge

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Related Compounds

3-Butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine
CID 139186101
4-methoxy-6-[2-[4-methoxy-5-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]propan-2-yl]-3-(4-methoxyphenyl)-2-phenylpyridine;2-[4-methoxy-6-[2-(4-methoxy-6-phenyl-5-pyrazin-2-yl-2-pyridinyl)propan-2-yl]-2-phenyl-3-pyridinyl]pyrazine;2-(3H-naphthalen-3-id-2-yl)-6-[2-[6-(3H-naphthalen-3-id-2-yl)-5-phenyl-2-pyridinyl]propan-2-yl]-3-phenylpyridine;pentakis(platinum(2+));3-pyridin-2-yl-6-[2-[5-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]propan-2-yl]-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)benzene-6-id-1-yl]-6-[2-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyridine
CID 157718467
2-fluoro-4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;2-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;3-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;5-[2-(3-methoxyphenyl)-3-pyridinyl]-1H-isoindole;5-[2-(6-methyl-2-pyridinyl)-3-pyridinyl]-1H-isoindole;5-[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-isoindole
CID 157803903
2-(3,5-Dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;tetrakis(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 157855396
2-[[1-Butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane;2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane;1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperidin-4-ol
CID 157860416
[2-[2-Carbazol-9-yl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;2-(2,3-diphenylbenzene-6-id-1-yl)-4-methoxypyridine;3-[4-(hydroxymethyl)-2-pyridinyl]-4,5-diphenylbenzene-2-ide-1-carbonitrile;4-hydroxypent-3-en-2-one;[2-(3-isocyano-5-phenylbenzene-6-id-1-yl)-4-pyridinyl]methanol;4-methoxy-2-[5-methyl-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine;9-[2-(4-methoxy-2-pyridinyl)-4-methylbenzene-3-id-1-yl]carbazole;platinum;tris(platinum(2+));[2-[5-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol
CID 157954871
Tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 158147070
8,10-difluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[2,1-a]isoindole;5,12-dihydroisoindolo[2,1-b]isoquinoline;3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindole;1,1,2,2,3,3,4,4,7,8,9,10-dodecafluoropyrido[2,1-a]isoindole;10-fluoro-5,6-dihydroisoindolo[1,2-a]isoquinoline;methane;10-methoxy-5,6-dihydroisoindolo[1,2-a]isoquinoline;1,1,12,12-tetramethyl-3,4-dihydro-2H-fluoreno[2,3-a]indolizine;5,5,12,12-tetramethylisoindolo[2,1-b]isoquinoline
CID 158237820
Tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
CID 158520058
2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-2-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 158737312
8,13-Bis(3-fluorophenyl)-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracene;8,13-bis(6-methoxynaphthalen-2-yl)-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracene;8-(3-methylphenyl)-5-naphthalen-2-yl-6,10-diphenyl-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracene;2-[5-naphthalen-2-yl-6,10-diphenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine
CID 159260804
2-fluoro-4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;5-[2-(3-methoxyphenyl)-3-pyridinyl]-1H-isoindole;5-[2-(4-methoxyphenyl)-3-pyridinyl]-1H-isoindole;5-[2-(6-methyl-2-pyridinyl)-3-pyridinyl]-1H-isoindole;5-[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-isoindole
CID 159490819

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium (CID 157325419) is 9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium is COc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1.Cc1cc(C)c(-c2ccc3c(c2)-c2cccc[n+]2C3)c(C)c1.Cc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1.Cc1cccc(C)c1-c1ccc2c(c1)-c1cccc[n+]1C2.Fc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1.
What is the InChIKey of 9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is AECZQWZERJIIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.C20H18N.C19H16NO.C19H16N.C18H13FN/c1-14-10-15(2)21(16(3)11-14)17-7-8-18-13-22-9-5-4-6-20(22)19(18)12-17;1-14-6-5-7-15(2)20(14)16-9-10-17-13-21-11-4-3-8-19(21)18(17)12-16;1-21-17-9-7-14(8-10-17)15-5-6-16-13-20-11-3-2-4-19(20)18(16)12-15;1-14-5-7-15(8-6-14)16-9-10-17-13-20-11-3-2-4-19(20)18(17)12-16;19-16-8-6-13(7-9-16)14-4-5-15-12-20-10-2-1-3-18(20)17(15)11-14/h4-12H,13H2,1-3H3;3-12H,13H2,1-2H3;2-12H,13H2,1H3;2-12H,13H2,1H3;1-11H,12H2/q5*+1.
What are the key properties of 9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium?
9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 1353.76 g/mol, XLogP of 20.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-fluorophenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methoxyphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium;9-(2,4,6-trimethylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 157325419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).