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

C35H25N2S+ — CID 171459094

IUPAC8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1c(-c2c3sc4c(-n5c6ccccc6c6ccccc65)cccc4c3cc[n+]2C)ccc2ccccc12
InChIInChI=1S/C35H25N2S/c1-22-24-11-4-3-10-23(24)18-19-25(22)33-35-29(20-21-36(33)2)28-14-9-17-32(34(28)38-35)37-30-15-7-5-12-26(30)27-13-6-8-16-31(27)37/h3-21H,1-2H3/q+1
InChIKeyDXRWTRCCNNIDAO-UHFFFAOYSA-N
MW505.67 g/mol
LogP9.10
Rot. Bonds2

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

8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 171459094) has the molecular formula C35H25N2S+ and a molecular weight of 505.67 g/mol. Its IUPAC name is 8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
PubChem CID171459094
Molecular FormulaC35H25N2S+
Molecular Weight505.67 g/mol
Exact Mass505.17
IUPAC Name8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1c(-c2c3sc4c(-n5c6ccccc6c6ccccc65)cccc4c3cc[n+]2C)ccc2ccccc12
InChIInChI=1S/C35H25N2S/c1-22-24-11-4-3-10-23(24)18-19-25(22)33-35-29(20-21-36(33)2)28-14-9-17-32(34(28)38-35)37-30-15-7-5-12-26(30)27-13-6-8-16-31(27)37/h3-21H,1-2H3/q+1
InChIKeyDXRWTRCCNNIDAO-UHFFFAOYSA-N
XLogP9.10
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 59.10
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-(3-methyl-1-benzotellurophen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459053
10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
CID 153422116
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
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
9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-7-yl]carbazole
CID 171459062
9-(6-carbazol-9-yldibenzothiophen-4-yl)carbazole;4-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene;4,6-di(dibenzothiophen-4-yl)dibenzothiophene;4-[3,5-di(dibenzothiophen-4-yl)-2,4,6-trimethylphenyl]dibenzothiophene;2,4,6-tri(dibenzothiophen-4-yl)-1,3,5-triazine
CID 159979274
9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
22-dibenzothiophen-4-yl-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122465489
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
CID 171459459

Frequently Asked Questions

What is the IUPAC name of 8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The IUPAC name of 8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 171459094) is 8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium.
What is the SMILES notation for 8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The canonical SMILES for 8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium is Cc1c(-c2c3sc4c(-n5c6ccccc6c6ccccc65)cccc4c3cc[n+]2C)ccc2ccccc12.
What is the InChIKey of 8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The InChIKey is DXRWTRCCNNIDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N2S/c1-22-24-11-4-3-10-23(24)18-19-25(22)33-35-29(20-21-36(33)2)28-14-9-17-32(34(28)38-35)37-30-15-7-5-12-26(30)27-13-6-8-16-31(27)37/h3-21H,1-2H3/q+1.
What are the key properties of 8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 505.67 g/mol, XLogP of 9.10, 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-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 171459094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).