4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile

C38H20N2OS — CID 146355148

IUPAC4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cccc4c3oc3ccccc34)c2)c(C#N)c1
InChIInChI=1S/C38H20N2OS/c39-21-23-12-14-29(28(16-23)22-40)26-17-25(24-13-15-37-34(20-24)32-7-2-4-11-36(32)42-37)18-27(19-26)30-8-5-9-33-31-6-1-3-10-35(31)41-38(30)33/h1-20H
InChIKeyHUAVVHITSUERQQ-UHFFFAOYSA-N
MW552.66 g/mol
LogP10.70
Rot. Bonds3

About 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile

4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile (PubChem CID 146355148) has the molecular formula C38H20N2OS and a molecular weight of 552.66 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile
PubChem CID146355148
Molecular FormulaC38H20N2OS
Molecular Weight552.66 g/mol
Exact Mass552.13
IUPAC Name4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cccc4c3oc3ccccc34)c2)c(C#N)c1
InChIInChI=1S/C38H20N2OS/c39-21-23-12-14-29(28(16-23)22-40)26-17-25(24-13-15-37-34(20-24)32-7-2-4-11-36(32)42-37)18-27(19-26)30-8-5-9-33-31-6-1-3-10-35(31)41-38(30)33/h1-20H
InChIKeyHUAVVHITSUERQQ-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

4-(3-dibenzofuran-1-yl-5-dibenzofuran-4-ylphenyl)benzene-1,3-dicarbonitrile
CID 146353844
3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile
CID 146354319
6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran
CID 155257383
8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354830
3-(2-dibenzofuran-4-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 146355644
6-[3-(2-cyanophenyl)-5-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146354689
4-(3-dibenzofuran-2-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 70847285
4-[3,5-di(dibenzofuran-3-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146354641
4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile
CID 146355636
8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354620
8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile;5-(2-cyanophenyl)-2-[3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile;8-[3-(2-cyano-4-phenylphenyl)-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 161314706
2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile
CID 146355597

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile (CID 146355148) is 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cccc4c3oc3ccccc34)c2)c(C#N)c1.
What is the InChIKey of 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile?
The InChIKey is HUAVVHITSUERQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2OS/c39-21-23-12-14-29(28(16-23)22-40)26-17-25(24-13-15-37-34(20-24)32-7-2-4-11-36(32)42-37)18-27(19-26)30-8-5-9-33-31-6-1-3-10-35(31)41-38(30)33/h1-20H.
What are the key properties of 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile?
4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile 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 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146355148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).