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

C39H19N3OS — CID 146355636

IUPAC4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)c(C#N)cc2-c2cccc3c2oc2ccccc23)c(C#N)c1
InChIInChI=1S/C39H19N3OS/c40-20-23-15-16-26(24(17-23)21-41)35-19-33(32-12-6-11-31-28-8-2-4-14-37(28)44-39(31)32)25(22-42)18-34(35)30-10-5-9-29-27-7-1-3-13-36(27)43-38(29)30/h1-19H
InChIKeyFNXIFQCCQQHQNF-UHFFFAOYSA-N
MW577.67 g/mol
LogP10.57
Rot. Bonds3

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

4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile (PubChem CID 146355636) has the molecular formula C39H19N3OS and a molecular weight of 577.67 g/mol. Its IUPAC name is 4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile
PubChem CID146355636
Molecular FormulaC39H19N3OS
Molecular Weight577.67 g/mol
Exact Mass577.12
IUPAC Name4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)c(C#N)cc2-c2cccc3c2oc2ccccc23)c(C#N)c1
InChIInChI=1S/C39H19N3OS/c40-20-23-15-16-26(24(17-23)21-41)35-19-33(32-12-6-11-31-28-8-2-4-14-37(28)44-39(31)32)25(22-42)18-34(35)30-10-5-9-29-27-7-1-3-13-36(27)43-38(29)30/h1-19H
InChIKeyFNXIFQCCQQHQNF-UHFFFAOYSA-N
XLogP10.57
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile
CID 146355148
8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355023
3-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,2-dicarbonitrile
CID 146354161
4-(3-dibenzofuran-1-yl-5-dibenzofuran-4-ylphenyl)benzene-1,3-dicarbonitrile
CID 146353844
7-[2-(3-cyanophenyl)-3-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile;2-(2-dibenzofuran-3-yl-6-dibenzothiophen-4-ylphenyl)benzonitrile;3-(2-dibenzofuran-4-yl-6-dibenzothiophen-3-ylphenyl)benzonitrile;3-(2-dibenzofuran-4-yl-6-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile;2-[3-(2-dibenzofuran-3-yl-6-dibenzothiophen-3-ylphenyl)-5-phenylphenyl]benzonitrile
CID 159656811
4-dibenzofuran-3-yl-5-dibenzofuran-4-yl-2-phenylbenzonitrile
CID 146354609
6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354094
2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-6-methyl-1,3,5-triazine
CID 155603268
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
3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile
CID 146354219

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile (CID 146355636) is 4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)c(C#N)cc2-c2cccc3c2oc2ccccc23)c(C#N)c1.
What is the InChIKey of 4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile?
The InChIKey is FNXIFQCCQQHQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19N3OS/c40-20-23-15-16-26(24(17-23)21-41)35-19-33(32-12-6-11-31-28-8-2-4-14-37(28)44-39(31)32)25(22-42)18-34(35)30-10-5-9-29-27-7-1-3-13-36(27)43-38(29)30/h1-19H.
What are the key properties of 4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile?
4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile has a molecular weight of 577.67 g/mol, XLogP of 10.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146355636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).