1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium

C105H80N5O4S6+5 — CID 157247719

IUPAC1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1cccc[n+]1C)sc1c3ccccc3sc21.Cc1ccc2c(oc3c4ccccc4sc23)c1-c1cccc[n+]1C.Cc1ccc2c(oc3sc4ccccc4c32)c1-c1cccc[n+]1C.Cc1ccc2c(sc3c4ccccc4oc23)c1-c1cccc[n+]1C.Cc1ccc2c(sc3oc4ccccc4c32)c1-c1cccc[n+]1C
InChIInChI=1S/4C21H16NOS.C21H16NS2/c1-13-10-11-15-19-21(14-7-3-4-9-17(14)23-19)24-20(15)18(13)16-8-5-6-12-22(16)2;1-13-10-11-15-19(18(13)16-8-5-6-12-22(16)2)23-20-14-7-3-4-9-17(14)24-21(15)20;1-13-10-11-15-19-14-7-3-4-9-17(14)24-21(19)23-20(15)18(13)16-8-5-6-12-22(16)2;1-13-10-11-15-19-14-7-3-4-9-17(14)23-21(19)24-20(15)18(13)16-8-5-6-12-22(16)2;1-13-11-16-19(12-15(13)17-8-5-6-10-22(17)2)24-20-14-7-3-4-9-18(14)23-21(16)20/h5*3-12H,1-2H3/q5*+1
InChIKeyLNEMKWIGBUIAJW-UHFFFAOYSA-N
MW1668.23 g/mol
LogP28.47
Rot. Bonds5

About 1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium

1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium (PubChem CID 157247719) has the molecular formula C105H80N5O4S6+5 and a molecular weight of 1668.23 g/mol. Its IUPAC name is 1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium
PubChem CID157247719
Molecular FormulaC105H80N5O4S6+5
Molecular Weight1668.23 g/mol
Exact Mass1666.45
IUPAC Name1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1cccc[n+]1C)sc1c3ccccc3sc21.Cc1ccc2c(oc3c4ccccc4sc23)c1-c1cccc[n+]1C.Cc1ccc2c(oc3sc4ccccc4c32)c1-c1cccc[n+]1C.Cc1ccc2c(sc3c4ccccc4oc23)c1-c1cccc[n+]1C.Cc1ccc2c(sc3oc4ccccc4c32)c1-c1cccc[n+]1C
InChIInChI=1S/4C21H16NOS.C21H16NS2/c1-13-10-11-15-19-21(14-7-3-4-9-17(14)23-19)24-20(15)18(13)16-8-5-6-12-22(16)2;1-13-10-11-15-19(18(13)16-8-5-6-12-22(16)2)23-20-14-7-3-4-9-17(14)24-21(15)20;1-13-10-11-15-19-14-7-3-4-9-17(14)24-21(19)23-20(15)18(13)16-8-5-6-12-22(16)2;1-13-10-11-15-19-14-7-3-4-9-17(14)23-21(19)24-20(15)18(13)16-8-5-6-12-22(16)2;1-13-11-16-19(12-15(13)17-8-5-6-10-22(17)2)24-20-14-7-3-4-9-18(14)23-21(16)20/h5*3-12H,1-2H3/q5*+1
InChIKeyLNEMKWIGBUIAJW-UHFFFAOYSA-N
XLogP28.47
TPSA71.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001668.23
LogP ≤ 528.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium with MolForge

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Related Compounds

CID 157225149
CID 157225149
CID 159961606
CID 159961606
CID 160035174
CID 160035174
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[3,2-c]pyridine;15-(7-methyl-3H-dibenzofuran-3-id-4-yl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 163689927
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 163901679
tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[3,2-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 163905677
8-[3-[6-[6-[6-[3-(4,8,12-Triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58059133
2-(8-Pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine
CID 58501569
8-[[6-([1]Benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine
CID 58501578
2-[2-[8-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 58501591
3-(22-Pyridin-3-yl-12,26-dioxa-19-thianonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),2(18),3(15),4,6,8,10,13,16,21,23(35),24,27,29,31,33-hexadecaen-16-yl)pyridine
CID 89958632
7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline
CID 91803545

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium (CID 157247719) is 1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium is Cc1cc2c(cc1-c1cccc[n+]1C)sc1c3ccccc3sc21.Cc1ccc2c(oc3c4ccccc4sc23)c1-c1cccc[n+]1C.Cc1ccc2c(oc3sc4ccccc4c32)c1-c1cccc[n+]1C.Cc1ccc2c(sc3c4ccccc4oc23)c1-c1cccc[n+]1C.Cc1ccc2c(sc3oc4ccccc4c32)c1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium?
The InChIKey is LNEMKWIGBUIAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H16NOS.C21H16NS2/c1-13-10-11-15-19-21(14-7-3-4-9-17(14)23-19)24-20(15)18(13)16-8-5-6-12-22(16)2;1-13-10-11-15-19(18(13)16-8-5-6-12-22(16)2)23-20-14-7-3-4-9-17(14)24-21(15)20;1-13-10-11-15-19-14-7-3-4-9-17(14)24-21(19)23-20(15)18(13)16-8-5-6-12-22(16)2;1-13-10-11-15-19-14-7-3-4-9-17(14)23-21(19)24-20(15)18(13)16-8-5-6-12-22(16)2;1-13-11-16-19(12-15(13)17-8-5-6-10-22(17)2)24-20-14-7-3-4-9-18(14)23-21(16)20/h5*3-12H,1-2H3/q5*+1.
What are the key properties of 1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium?
1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium has a molecular weight of 1668.23 g/mol, XLogP of 28.47, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(8-methyl-[1]benzothiolo[2,3-b][1]benzofuran-7-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)pyridin-1-ium is sourced from PubChem (CID 157247719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).