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

C33H27N2S+ — CID 171459330

IUPAC8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1cc(C)c(C)c(-c2c3sc4c(-n5c6ccccc6c6ccccc65)cccc4c3cc[n+]2C)c1
InChIInChI=1S/C33H27N2S/c1-20-18-21(2)22(3)27(19-20)31-33-26(16-17-34(31)4)25-12-9-15-30(32(25)36-33)35-28-13-7-5-10-23(28)24-11-6-8-14-29(24)35/h5-19H,1-4H3/q+1
InChIKeyFWNQGLJUEBOUHQ-UHFFFAOYSA-N
MW483.66 g/mol
LogP8.57
Rot. Bonds2

About 8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium

8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 171459330) has the molecular formula C33H27N2S+ and a molecular weight of 483.66 g/mol. Its IUPAC name is 8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
PubChem CID171459330
Molecular FormulaC33H27N2S+
Molecular Weight483.66 g/mol
Exact Mass483.19
IUPAC Name8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1cc(C)c(C)c(-c2c3sc4c(-n5c6ccccc6c6ccccc65)cccc4c3cc[n+]2C)c1
InChIInChI=1S/C33H27N2S/c1-20-18-21(2)22(3)27(19-20)31-33-26(16-17-34(31)4)25-12-9-15-30(32(25)36-33)35-28-13-7-5-10-23(28)24-11-6-8-14-29(24)35/h5-19H,1-4H3/q+1
InChIKeyFWNQGLJUEBOUHQ-UHFFFAOYSA-N
XLogP8.57
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium with MolForge

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Related Compounds

9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
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-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459094
8-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzotellurophen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459053
5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459265
9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-5-yl]carbazole
CID 171458919
3,3,4,4,5,5,6,6-octafluoro-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383689
[4-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]-trimethylsilane
CID 171459391
9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
trimethyl-[9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-4-yl]carbazol-2-yl]germane
CID 171459403
2-cyclopentyl-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459340
5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
CID 140889657

Frequently Asked Questions

What is the IUPAC name of 8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The IUPAC name of 8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 171459330) is 8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.
What is the SMILES notation for 8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The canonical SMILES for 8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium is Cc1cc(C)c(C)c(-c2c3sc4c(-n5c6ccccc6c6ccccc65)cccc4c3cc[n+]2C)c1.
What is the InChIKey of 8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The InChIKey is FWNQGLJUEBOUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N2S/c1-20-18-21(2)22(3)27(19-20)31-33-26(16-17-34(31)4)25-12-9-15-30(32(25)36-33)35-28-13-7-5-10-23(28)24-11-6-8-14-29(24)35/h5-19H,1-4H3/q+1.
What are the key properties of 8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 483.66 g/mol, XLogP of 8.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 171459330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).