4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile

C37H21N3S — CID 122498900

IUPAC4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)c2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChIInChI=1S/C37H21N3S/c38-22-23-19-30-29-21-24(39-31-13-5-1-9-25(31)26-10-2-6-14-32(26)39)17-18-36(29)41-37(30)35(20-23)40-33-15-7-3-11-27(33)28-12-4-8-16-34(28)40/h1-21H
InChIKeyQLMVGZTUSGPBHI-UHFFFAOYSA-N
MW539.66 g/mol
LogP10.12
Rot. Bonds2

About 4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile

4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile (PubChem CID 122498900) has the molecular formula C37H21N3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile
PubChem CID122498900
Molecular FormulaC37H21N3S
Molecular Weight539.66 g/mol
Exact Mass539.15
IUPAC Name4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)c2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChIInChI=1S/C37H21N3S/c38-22-23-19-30-29-21-24(39-31-13-5-1-9-25(31)26-10-2-6-14-32(26)39)17-18-36(29)41-37(30)35(20-23)40-33-15-7-3-11-27(33)28-12-4-8-16-34(28)40/h1-21H
InChIKeyQLMVGZTUSGPBHI-UHFFFAOYSA-N
XLogP10.12
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2-carbazol-9-yl-8-cyanodibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 122501076
4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
CID 122498896
8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile
CID 159477530
9-(2-carbazol-9-yl-8-methyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 122498901
9-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole-3-carbonitrile
CID 118396713
9-[8-(2-methylcarbazol-9-yl)dibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 126754484
9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 161466628
9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 158890351
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole
CID 59348313
4-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576052
4-[3-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-9-yl]benzonitrile
CID 122576030
9-[8-(3-trimethylsilylcarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 158327543

Frequently Asked Questions

What is the IUPAC name of 4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile?
The IUPAC name of 4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile (CID 122498900) is 4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile?
The canonical SMILES for 4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile is N#Cc1cc(-n2c3ccccc3c3ccccc32)c2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1.
What is the InChIKey of 4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile?
The InChIKey is QLMVGZTUSGPBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S/c38-22-23-19-30-29-21-24(39-31-13-5-1-9-25(31)26-10-2-6-14-32(26)39)17-18-36(29)41-37(30)35(20-23)40-33-15-7-3-11-27(33)28-12-4-8-16-34(28)40/h1-21H.
What are the key properties of 4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile?
4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile has a molecular weight of 539.66 g/mol, XLogP of 10.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 122498900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).