8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine

C31H22N2S — CID 122693121

IUPAC8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine
SMILESCc1cc(-n2c3ccccc3c3ccccc32)c(C)cc1-c1ccc2sc3cccnc3c2c1
InChIInChI=1S/C31H22N2S/c1-19-17-28(33-26-10-5-3-8-22(26)23-9-4-6-11-27(23)33)20(2)16-24(19)21-13-14-29-25(18-21)31-30(34-29)12-7-15-32-31/h3-18H,1-2H3
InChIKeyIYRMDRAIOHPINV-UHFFFAOYSA-N
MW454.60 g/mol
LogP8.83
Rot. Bonds2

About 8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine

8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine (PubChem CID 122693121) has the molecular formula C31H22N2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine
PubChem CID122693121
Molecular FormulaC31H22N2S
Molecular Weight454.60 g/mol
Exact Mass454.15
IUPAC Name8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine
SMILESCc1cc(-n2c3ccccc3c3ccccc32)c(C)cc1-c1ccc2sc3cccnc3c2c1
InChIInChI=1S/C31H22N2S/c1-19-17-28(33-26-10-5-3-8-22(26)23-9-4-6-11-27(23)33)20(2)16-24(19)21-13-14-29-25(18-21)31-30(34-29)12-7-15-32-31/h3-18H,1-2H3
InChIKeyIYRMDRAIOHPINV-UHFFFAOYSA-N
XLogP8.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine;8-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylphenyl]-[1]benzothiolo[3,2-b]pyridine;6-(3-carbazol-9-yl-5-phenylphenyl)-[1]benzothiolo[3,2-b]pyridine
CID 159838634
8-[3-(2-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 122693027
10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine
CID 88858582
8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 122693074
3-(4-carbazol-9-yl-2,5-dimethylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59306789
3,6-bis(2-carbazol-9-yl-4,5-dimethylphenyl)-9H-carbazole
CID 59306803
3-(2-carbazol-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90291756
6-[3-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 122693061
[1]benzothiolo[3,2-b]pyridine
CID 174218515
6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 172500377
6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[3,2-b]pyridine
CID 118334713
10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 160852164

Frequently Asked Questions

What is the IUPAC name of 8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine (CID 122693121) is 8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine is Cc1cc(-n2c3ccccc3c3ccccc32)c(C)cc1-c1ccc2sc3cccnc3c2c1.
What is the InChIKey of 8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is IYRMDRAIOHPINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2S/c1-19-17-28(33-26-10-5-3-8-22(26)23-9-4-6-11-27(23)33)20(2)16-24(19)21-13-14-29-25(18-21)31-30(34-29)12-7-15-32-31/h3-18H,1-2H3.
What are the key properties of 8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine?
8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 454.60 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 122693121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).