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

C33H27N2S+ — CID 171459067

IUPAC7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1cc(C)c(C)c(-c2c3sc4cc(-n5c6ccccc6c6ccccc65)ccc4c3cc[n+]2C)c1
InChIInChI=1S/C33H27N2S/c1-20-17-21(2)22(3)28(18-20)32-33-27(15-16-34(32)4)26-14-13-23(19-31(26)36-33)35-29-11-7-5-9-24(29)25-10-6-8-12-30(25)35/h5-19H,1-4H3/q+1
InChIKeyYNMYQVFPOGCFNI-UHFFFAOYSA-N
MW483.66 g/mol
LogP8.57
Rot. Bonds2

About 7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium

7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 171459067) has the molecular formula C33H27N2S+ and a molecular weight of 483.66 g/mol. Its IUPAC name is 7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
PubChem CID171459067
Molecular FormulaC33H27N2S+
Molecular Weight483.66 g/mol
Exact Mass483.19
IUPAC Name7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1cc(C)c(C)c(-c2c3sc4cc(-n5c6ccccc6c6ccccc65)ccc4c3cc[n+]2C)c1
InChIInChI=1S/C33H27N2S/c1-20-17-21(2)22(3)28(18-20)32-33-27(15-16-34(32)4)26-14-13-23(19-31(26)36-33)35-29-11-7-5-9-24(29)25-10-6-8-12-30(25)35/h5-19H,1-4H3/q+1
InChIKeyYNMYQVFPOGCFNI-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 7-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

8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459330
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
2-cyclopentyl-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459340
3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459002
7-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzoselenophen-2-yl)-[1]benzothiolo[3,2-c]pyridin-2-ium
CID 171458844
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-7-yl]carbazole
CID 171459062
2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171458982
8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459094
[4-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]-trimethylsilane
CID 171459391
[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane
CID 143123585
9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-5-yl]carbazole
CID 171458919

Frequently Asked Questions

What is the IUPAC name of 7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The IUPAC name of 7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 171459067) is 7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.
What is the SMILES notation for 7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The canonical SMILES for 7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium is Cc1cc(C)c(C)c(-c2c3sc4cc(-n5c6ccccc6c6ccccc65)ccc4c3cc[n+]2C)c1.
What is the InChIKey of 7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The InChIKey is YNMYQVFPOGCFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N2S/c1-20-17-21(2)22(3)28(18-20)32-33-27(15-16-34(32)4)26-14-13-23(19-31(26)36-33)35-29-11-7-5-9-24(29)25-10-6-8-12-30(25)35/h5-19H,1-4H3/q+1.
What are the key properties of 7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
7-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 7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 171459067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).