4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile

C39H19N3O2 — CID 146354530

IUPAC4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4oc5ccccc5c4c3)c(C#N)c(-c3ccc4oc5ccccc5c4c3)c2)c(C#N)c1
InChIInChI=1S/C39H19N3O2/c40-20-23-9-12-28(27(15-23)21-41)26-18-31(24-10-13-38-33(16-24)29-5-1-3-7-36(29)43-38)35(22-42)32(19-26)25-11-14-39-34(17-25)30-6-2-4-8-37(30)44-39/h1-19H
InChIKeySTTTUANNTCTHRK-UHFFFAOYSA-N
MW561.60 g/mol
LogP10.10
Rot. Bonds3

About 4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile

4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 146354530) has the molecular formula C39H19N3O2 and a molecular weight of 561.60 g/mol. Its IUPAC name is 4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID146354530
Molecular FormulaC39H19N3O2
Molecular Weight561.60 g/mol
Exact Mass561.15
IUPAC Name4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4oc5ccccc5c4c3)c(C#N)c(-c3ccc4oc5ccccc5c4c3)c2)c(C#N)c1
InChIInChI=1S/C39H19N3O2/c40-20-23-9-12-28(27(15-23)21-41)26-18-31(24-10-13-38-33(16-24)29-5-1-3-7-36(29)43-38)35(22-42)32(19-26)25-11-14-39-34(17-25)30-6-2-4-8-37(30)44-39/h1-19H
InChIKeySTTTUANNTCTHRK-UHFFFAOYSA-N
XLogP10.10
TPSA97.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-cyanophenyl)phenyl]-4,6-di(dibenzofuran-2-yl)benzonitrile
CID 146354432
4-[3,5-di(dibenzofuran-3-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146354641
2-(2-cyanophenyl)-6-dibenzofuran-2-yl-4-dibenzofuran-4-ylbenzonitrile
CID 146353825
8-[3-(2-cyanophenyl)-5-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146353784
2-(3-cyanophenyl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-ylbenzonitrile
CID 146355229
2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146354711
2-(2-cyanophenyl)-3,6-di(dibenzofuran-2-yl)benzonitrile
CID 146354517
2,4-di(dibenzofuran-2-yl)-6-(3-methylphenyl)benzonitrile
CID 146353730
2,5-di(dibenzofuran-2-yl)-3-phenylbenzene-1,4-dicarbonitrile
CID 146353866
4-(3-dibenzofuran-1-yl-5-dibenzofuran-4-ylphenyl)benzene-1,3-dicarbonitrile
CID 146353844
8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile
CID 146354560
4-[3,5-di(dibenzofuran-2-yl)-4-phenylphenyl]benzonitrile
CID 146353688

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile (CID 146354530) is 4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2cc(-c3ccc4oc5ccccc5c4c3)c(C#N)c(-c3ccc4oc5ccccc5c4c3)c2)c(C#N)c1.
What is the InChIKey of 4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is STTTUANNTCTHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19N3O2/c40-20-23-9-12-28(27(15-23)21-41)26-18-31(24-10-13-38-33(16-24)29-5-1-3-7-36(29)43-38)35(22-42)32(19-26)25-11-14-39-34(17-25)30-6-2-4-8-37(30)44-39/h1-19H.
What are the key properties of 4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile?
4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 561.60 g/mol, XLogP of 10.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146354530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).