2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile

C39H19N3O2 — CID 146354711

IUPAC2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1c(-c2ccc3oc4ccccc4c3c2)ccc(-c2ccc3oc4ccccc4c3c2)c1C#N
InChIInChI=1S/C39H19N3O2/c40-20-25-6-5-7-26(21-41)38(25)39-28(24-13-17-37-32(19-24)30-9-2-4-11-35(30)44-37)15-14-27(33(39)22-42)23-12-16-36-31(18-23)29-8-1-3-10-34(29)43-36/h1-19H
InChIKeyBAKRIZNWJLWLML-UHFFFAOYSA-N
MW561.60 g/mol
LogP10.10
Rot. Bonds3

About 2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile

2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 146354711) has the molecular formula C39H19N3O2 and a molecular weight of 561.60 g/mol. Its IUPAC name is 2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID146354711
Molecular FormulaC39H19N3O2
Molecular Weight561.60 g/mol
Exact Mass561.15
IUPAC Name2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1c(-c2ccc3oc4ccccc4c3c2)ccc(-c2ccc3oc4ccccc4c3c2)c1C#N
InChIInChI=1S/C39H19N3O2/c40-20-25-6-5-7-26(21-41)38(25)39-28(24-13-17-37-32(19-24)30-9-2-4-11-35(30)44-37)15-14-27(33(39)22-42)23-12-16-36-31(18-23)29-8-1-3-10-34(29)43-36/h1-19H
InChIKeyBAKRIZNWJLWLML-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-(2-cyanophenyl)-3,6-di(dibenzofuran-2-yl)benzonitrile
CID 146354517
2-(2-dibenzofuran-1-yl-6-dibenzofuran-2-ylphenyl)benzonitrile
CID 146355346
3-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylbenzonitrile
CID 146354418
2,5-di(dibenzofuran-2-yl)-3-phenylbenzene-1,4-dicarbonitrile
CID 146353866
2-[4-(2-cyanophenyl)phenyl]-4,6-di(dibenzofuran-2-yl)benzonitrile
CID 146354432
2-(10-dibenzofuran-2-ylanthracen-9-yl)benzonitrile
CID 170374738
4-[4-cyano-3,5-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146354530
2-(2-cyanophenyl)-6-dibenzofuran-2-yl-4-dibenzofuran-4-ylbenzonitrile
CID 146353825
8-[3-(2-cyano-6-phenylphenyl)-5-dibenzofuran-2-ylphenyl]dibenzofuran-2-carbonitrile
CID 146354419
4-(10-dibenzofuran-2-ylanthracen-9-yl)naphthalene-1-carbonitrile
CID 170375637
2-(5-dibenzofuran-2-yl-2-dibenzofuran-4-ylphenyl)benzonitrile
CID 146354764
2-(3-dibenzofuran-2-yl-5-dibenzofuran-3-ylphenyl)benzonitrile
CID 146354655

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile (CID 146354711) is 2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1c(-c2ccc3oc4ccccc4c3c2)ccc(-c2ccc3oc4ccccc4c3c2)c1C#N.
What is the InChIKey of 2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is BAKRIZNWJLWLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19N3O2/c40-20-25-6-5-7-26(21-41)38(25)39-28(24-13-17-37-32(19-24)30-9-2-4-11-35(30)44-37)15-14-27(33(39)22-42)23-12-16-36-31(18-23)29-8-1-3-10-34(29)43-36/h1-19H.
What are the key properties of 2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile?
2-[2-cyano-3,6-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 2-[2-cyano-3,6-di(dibenzofuran-2-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146354711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).