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

C38H20N2OS — CID 146354161

IUPAC3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-c2cc(-c3cccc4c3oc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2)c1C#N
InChIInChI=1S/C38H20N2OS/c39-21-23-8-5-11-27(34(23)22-40)24-18-25(28-12-6-14-32-30-9-1-3-16-35(30)41-37(28)32)20-26(19-24)29-13-7-15-33-31-10-2-4-17-36(31)42-38(29)33/h1-20H
InChIKeyWKMGVFDMBXQOPG-UHFFFAOYSA-N
MW552.66 g/mol
LogP10.70
Rot. Bonds3

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

3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile (PubChem CID 146354161) has the molecular formula C38H20N2OS and a molecular weight of 552.66 g/mol. Its IUPAC name is 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile
PubChem CID146354161
Molecular FormulaC38H20N2OS
Molecular Weight552.66 g/mol
Exact Mass552.13
IUPAC Name3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-c2cc(-c3cccc4c3oc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2)c1C#N
InChIInChI=1S/C38H20N2OS/c39-21-23-8-5-11-27(34(23)22-40)24-18-25(28-12-6-14-32-30-9-1-3-16-35(30)41-37(28)32)20-26(19-24)29-13-7-15-33-31-10-2-4-17-36(31)42-38(29)33/h1-20H
InChIKeyWKMGVFDMBXQOPG-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

2-(2-cyanophenyl)-4-dibenzofuran-4-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146354189
2-(2-cyanophenyl)-3-dibenzofuran-4-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355171
4-[3-(2-dibenzofuran-4-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171582779
2-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenylbenzonitrile
CID 146353744
6-[3-(2-cyanophenyl)-5-dibenzofuran-4-ylphenyl]dibenzofuran-4-carbonitrile
CID 146353713
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940
4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile
CID 146355636
2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4,6-diphenyl-1,3,5-triazine
CID 144953430
4-[3-[11-(3-dibenzothiophen-4-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene;2-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 158785351
4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile
CID 146355148
4-(14-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzofuran;2-(6-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzothiophene;2-(6-dibenzothiophen-4-yltetraphenylen-2-yl)dibenzothiophene
CID 160970567
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile (CID 146354161) is 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile is N#Cc1cccc(-c2cc(-c3cccc4c3oc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2)c1C#N.
What is the InChIKey of 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile?
The InChIKey is WKMGVFDMBXQOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2OS/c39-21-23-8-5-11-27(34(23)22-40)24-18-25(28-12-6-14-32-30-9-1-3-16-35(30)41-37(28)32)20-26(19-24)29-13-7-15-33-31-10-2-4-17-36(31)42-38(29)33/h1-20H.
What are the key properties of 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile?
3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-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 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 146354161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).