8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile

C38H20N2OS — CID 146355023

IUPAC8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile
SMILESN#Cc1ccc2oc3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c(-c5ccccc5C#N)c4)cc3c2c1
InChIInChI=1S/C38H20N2OS/c39-21-23-12-16-35-33(18-23)34-20-25(14-17-36(34)41-35)24-13-15-28(32(19-24)27-7-2-1-6-26(27)22-40)30-9-5-10-31-29-8-3-4-11-37(29)42-38(30)31/h1-20H
InChIKeyXYENBCLGXAKPIS-UHFFFAOYSA-N
MW552.66 g/mol
LogP10.70
Rot. Bonds3

About 8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile

8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile (PubChem CID 146355023) has the molecular formula C38H20N2OS and a molecular weight of 552.66 g/mol. Its IUPAC name is 8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile
PubChem CID146355023
Molecular FormulaC38H20N2OS
Molecular Weight552.66 g/mol
Exact Mass552.13
IUPAC Name8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile
SMILESN#Cc1ccc2oc3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c(-c5ccccc5C#N)c4)cc3c2c1
InChIInChI=1S/C38H20N2OS/c39-21-23-12-16-35-33(18-23)34-20-25(14-17-36(34)41-35)24-13-15-28(32(19-24)27-7-2-1-6-26(27)22-40)30-9-5-10-31-29-8-3-4-11-37(29)42-38(30)31/h1-20H
InChIKeyXYENBCLGXAKPIS-UHFFFAOYSA-N
XLogP10.70
TPSA60.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[3-(2-cyanophenyl)-4-dibenzothiophen-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355181
6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354094
2-(5-dibenzofuran-2-yl-2-dibenzothiophen-1-ylphenyl)benzonitrile
CID 146355647
7-[4-(8-cyanodibenzothiophen-3-yl)-2-(2-cyanophenyl)phenyl]dibenzofuran-2-carbonitrile
CID 146355177
7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 158907553
7-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile;3-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile;3-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)-5-phenylbenzonitrile
CID 158029124
4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile
CID 146355636
8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile
CID 146354560
2-[3-(2-dibenzofuran-2-yl-6-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]benzonitrile
CID 146355085
8-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-cyanophenyl]dibenzofuran-2-carbonitrile
CID 126577735
8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354620
8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354830

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile?
The IUPAC name of 8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile (CID 146355023) is 8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile.
What is the SMILES notation for 8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile?
The canonical SMILES for 8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile is N#Cc1ccc2oc3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c(-c5ccccc5C#N)c4)cc3c2c1.
What is the InChIKey of 8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile?
The InChIKey is XYENBCLGXAKPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2OS/c39-21-23-12-16-35-33(18-23)34-20-25(14-17-36(34)41-35)24-13-15-28(32(19-24)27-7-2-1-6-26(27)22-40)30-9-5-10-31-29-8-3-4-11-37(29)42-38(30)31/h1-20H.
What are the key properties of 8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile?
8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile has a molecular weight of 552.66 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile is sourced from PubChem (CID 146355023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).