2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile

C31H18N2S — CID 122576000

IUPAC2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1ccccc1-n1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)ccc21
InChIInChI=1S/C31H18N2S/c32-19-22-7-1-4-10-27(22)33-28-11-5-2-8-23(28)25-17-20(13-15-29(25)33)21-14-16-31-26(18-21)24-9-3-6-12-30(24)34-31/h1-18H
InChIKeyBPUGERNPOJXORR-UHFFFAOYSA-N
MW450.57 g/mol
LogP8.69
Rot. Bonds2

About 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile

2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 122576000) has the molecular formula C31H18N2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
PubChem CID122576000
Molecular FormulaC31H18N2S
Molecular Weight450.57 g/mol
Exact Mass450.12
IUPAC Name2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1ccccc1-n1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)ccc21
InChIInChI=1S/C31H18N2S/c32-19-22-7-1-4-10-27(22)33-28-11-5-2-8-23(28)25-17-20(13-15-29(25)33)21-14-16-31-26(18-21)24-9-3-6-12-30(24)34-31/h1-18H
InChIKeyBPUGERNPOJXORR-UHFFFAOYSA-N
XLogP8.69
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile
CID 90194308
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670
2-carbazol-9-yl-3-(3-cyano-4-dibenzothiophen-2-ylphenyl)benzonitrile;2-carbazol-9-yl-3-(4-dibenzothiophen-2-ylphenyl)benzonitrile;5-(2-carbazol-9-ylphenyl)-2-dibenzothiophen-2-ylbenzonitrile;9-[2-cyano-6-(4-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 158583627
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile
CID 122575905
CID 144619443
CID 144619443
9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
2-carbazol-9-yl-3-(4-cyano-3-dibenzothiophen-2-ylphenyl)benzonitrile;3-(2-carbazol-9-ylphenyl)-5-dibenzothiophen-2-ylbenzonitrile;4-(2-carbazol-9-ylphenyl)-2-dibenzothiophen-2-ylbenzonitrile
CID 163585093
9-[2-(4-dibenzothiophen-2-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole
CID 170534418
9-(8-dibenzothiophen-2-yl-6-phenyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 146964838
3-carbazol-9-yl-2-[8-(4,6-diphenyl-2-pyridinyl)dibenzothiophen-2-yl]benzonitrile
CID 122575895

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile (CID 122576000) is 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile is N#Cc1ccccc1-n1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)ccc21.
What is the InChIKey of 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is BPUGERNPOJXORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2S/c32-19-22-7-1-4-10-27(22)33-28-11-5-2-8-23(28)25-17-20(13-15-29(25)33)21-14-16-31-26(18-21)24-9-3-6-12-30(24)34-31/h1-18H.
What are the key properties of 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile?
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 450.57 g/mol, XLogP of 8.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 122576000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).