2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C31H22NOS+ — CID 170239195

IUPAC2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5ccccc5c5sccc45)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H22NOS/c1-19-13-14-24-22-10-7-11-23(29(22)33-30(24)28(19)27-12-5-6-16-32(27)2)26-18-20-8-3-4-9-21(20)31-25(26)15-17-34-31/h3-18H,1-2H3/q+1
InChIKeyPOJQDHDPYZQWGP-UHFFFAOYSA-N
MW456.59 g/mol
LogP8.42
Rot. Bonds2

About 2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 170239195) has the molecular formula C31H22NOS+ and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID170239195
Molecular FormulaC31H22NOS+
Molecular Weight456.59 g/mol
Exact Mass456.14
IUPAC Name2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5ccccc5c5sccc45)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H22NOS/c1-19-13-14-24-22-10-7-11-23(29(22)33-30(24)28(19)27-12-5-6-16-32(27)2)26-18-20-8-3-4-9-21(20)31-25(26)15-17-34-31/h3-18H,1-2H3/q+1
InChIKeyPOJQDHDPYZQWGP-UHFFFAOYSA-N
XLogP8.42
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 170239164
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077209
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
CID 169077090
2-[6-(1-benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 170239195) is 2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cc5ccccc5c5sccc45)cccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is POJQDHDPYZQWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NOS/c1-19-13-14-24-22-10-7-11-23(29(22)33-30(24)28(19)27-12-5-6-16-32(27)2)26-18-20-8-3-4-9-21(20)31-25(26)15-17-34-31/h3-18H,1-2H3/q+1.
What are the key properties of 2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 456.59 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 170239195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).