5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium

C31H23N2S+ — CID 171459265

IUPAC5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1ccccc1-c1c2sc3cccc(-n4c5ccccc5c5ccccc54)c3c2cc[n+]1C
InChIInChI=1S/C31H23N2S/c1-20-10-3-4-11-21(20)30-31-24(18-19-32(30)2)29-27(16-9-17-28(29)34-31)33-25-14-7-5-12-22(25)23-13-6-8-15-26(23)33/h3-19H,1-2H3/q+1
InChIKeyHBEYWGHFDWFEAN-UHFFFAOYSA-N
MW455.61 g/mol
LogP7.95
Rot. Bonds2

About 5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium

5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 171459265) has the molecular formula C31H23N2S+ and a molecular weight of 455.61 g/mol. Its IUPAC name is 5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
PubChem CID171459265
Molecular FormulaC31H23N2S+
Molecular Weight455.61 g/mol
Exact Mass455.16
IUPAC Name5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1ccccc1-c1c2sc3cccc(-n4c5ccccc5c5ccccc54)c3c2cc[n+]1C
InChIInChI=1S/C31H23N2S/c1-20-10-3-4-11-21(20)30-31-24(18-19-32(30)2)29-27(16-9-17-28(29)34-31)33-25-14-7-5-12-22(25)23-13-6-8-15-26(23)33/h3-19H,1-2H3/q+1
InChIKeyHBEYWGHFDWFEAN-UHFFFAOYSA-N
XLogP7.95
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459330
8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459094
14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 140871431
3-(2-carbazol-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90291756
3-carbazol-9-yl-9-[6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-1-yl]carbazole
CID 176831674
9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-5-yl]carbazole
CID 171458919
7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459067
8-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzotellurophen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459053
24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene
CID 168811563
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
9-[2-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 67374081
9-[2-(1-methyldibenzothiophen-2-yl)phenyl]carbazole
CID 146594533

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The IUPAC name of 5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 171459265) is 5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.
What is the SMILES notation for 5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The canonical SMILES for 5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium is Cc1ccccc1-c1c2sc3cccc(-n4c5ccccc5c5ccccc54)c3c2cc[n+]1C.
What is the InChIKey of 5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The InChIKey is HBEYWGHFDWFEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N2S/c1-20-10-3-4-11-21(20)30-31-24(18-19-32(30)2)29-27(16-9-17-28(29)34-31)33-25-14-7-5-12-22(25)23-13-6-8-15-26(23)33/h3-19H,1-2H3/q+1.
What are the key properties of 5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 455.61 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 171459265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).