3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile

C47H28N4S — CID 122575905

IUPAC3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile
SMILESN#Cc1cccc(-n2c3ccccc3c3ccccc32)c1-c1ccc2sc3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c2c1
InChIInChI=1S/C47H28N4S/c48-29-34-16-11-21-43(51-41-19-9-7-17-35(41)36-18-8-10-20-42(36)51)46(34)33-23-25-45-38(27-33)37-26-32(22-24-44(37)52-45)40-28-39(30-12-3-1-4-13-30)49-47(50-40)31-14-5-2-6-15-31/h1-28H
InChIKeyGFARINSYJXGTKN-UHFFFAOYSA-N
MW680.84 g/mol
LogP12.48
Rot. Bonds5

About 3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile

3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile (PubChem CID 122575905) has the molecular formula C47H28N4S and a molecular weight of 680.84 g/mol. Its IUPAC name is 3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile
PubChem CID122575905
Molecular FormulaC47H28N4S
Molecular Weight680.84 g/mol
Exact Mass680.20
IUPAC Name3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile
SMILESN#Cc1cccc(-n2c3ccccc3c3ccccc32)c1-c1ccc2sc3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c2c1
InChIInChI=1S/C47H28N4S/c48-29-34-16-11-21-43(51-41-19-9-7-17-35(41)36-18-8-10-20-42(36)51)46(34)33-23-25-45-38(27-33)37-26-32(22-24-44(37)52-45)40-28-39(30-12-3-1-4-13-30)49-47(50-40)31-14-5-2-6-15-31/h1-28H
InChIKeyGFARINSYJXGTKN-UHFFFAOYSA-N
XLogP12.48
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-carbazol-9-yl-2-[8-(4,6-diphenyl-2-pyridinyl)dibenzothiophen-2-yl]benzonitrile
CID 122575895
9-dibenzothiophen-1-yl-3-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 90291697
2-dibenzofuran-2-yl-3-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 122575891
2-carbazol-9-yl-3-[8-(4,6-diphenyl-2-pyridinyl)dibenzothiophen-2-yl]benzonitrile
CID 122575973
2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155463317
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
CID 122576000
9-[3-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 134476174
3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
CID 161295747
2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216461
9-[2-(2-carbazol-9-ylphenyl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155463156
2-[18,27-bis(2-cyanophenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 177100785
3-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6-(2-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174170172

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile?
The IUPAC name of 3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile (CID 122575905) is 3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile?
The canonical SMILES for 3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile is N#Cc1cccc(-n2c3ccccc3c3ccccc32)c1-c1ccc2sc3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c2c1.
What is the InChIKey of 3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile?
The InChIKey is GFARINSYJXGTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S/c48-29-34-16-11-21-43(51-41-19-9-7-17-35(41)36-18-8-10-20-42(36)51)46(34)33-23-25-45-38(27-33)37-26-32(22-24-44(37)52-45)40-28-39(30-12-3-1-4-13-30)49-47(50-40)31-14-5-2-6-15-31/h1-28H.
What are the key properties of 3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile?
3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile has a molecular weight of 680.84 g/mol, XLogP of 12.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile is sourced from PubChem (CID 122575905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).