2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C26H10N6 — CID 118121428

IUPAC2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(-c2cccc(C#N)c2)c(=C(C#N)C#N)cc1-c1cccc(C#N)c1
InChIInChI=1S/C26H10N6/c27-11-17-3-1-5-19(7-17)23-9-26(22(15-31)16-32)24(10-25(23)21(13-29)14-30)20-6-2-4-18(8-20)12-28/h1-10H
InChIKeyJJDKKNXUHLCPQX-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.16
Rot. Bonds2

About 2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 118121428) has the molecular formula C26H10N6 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID118121428
Molecular FormulaC26H10N6
Molecular Weight406.41 g/mol
Exact Mass406.10
IUPAC Name2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(-c2cccc(C#N)c2)c(=C(C#N)C#N)cc1-c1cccc(C#N)c1
InChIInChI=1S/C26H10N6/c27-11-17-3-1-5-19(7-17)23-9-26(22(15-31)16-32)24(10-25(23)21(13-29)14-30)20-6-2-4-18(8-20)12-28/h1-10H
InChIKeyJJDKKNXUHLCPQX-UHFFFAOYSA-N
XLogP3.16
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 118121436
3-[2-(hydroxymethyl)phenyl]benzonitrile
CID 1392149
3-(2-chloro-5-methylphenyl)benzonitrile
CID 70699759
3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile
CID 167329094
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-(furan-2-yl)benzonitrile
CID 4163731
3-(2-amino-4-fluorophenyl)benzonitrile
CID 107626378
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(2,6-dibromophenyl)benzonitrile
CID 153317641
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
3-quinolin-8-ylbenzonitrile
CID 4189045

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 118121428) is 2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is N#CC(C#N)=c1cc(-c2cccc(C#N)c2)c(=C(C#N)C#N)cc1-c1cccc(C#N)c1.
What is the InChIKey of 2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is JJDKKNXUHLCPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10N6/c27-11-17-3-1-5-19(7-17)23-9-26(22(15-31)16-32)24(10-25(23)21(13-29)14-30)20-6-2-4-18(8-20)12-28/h1-10H.
What are the key properties of 2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 406.41 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 118121428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).