4-amino-3,5-bis(4-cyanophenyl)benzonitrile

C21H12N4 — CID 163197792

IUPAC4-amino-3,5-bis(4-cyanophenyl)benzonitrile
SMILESN#Cc1ccc(-c2cc(C#N)cc(-c3ccc(C#N)cc3)c2N)cc1
InChIInChI=1S/C21H12N4/c22-11-14-1-5-17(6-2-14)19-9-16(13-24)10-20(21(19)25)18-7-3-15(12-23)4-8-18/h1-10H,25H2
InChIKeyHBBNRTDTWJFEBU-UHFFFAOYSA-N
MW320.36 g/mol
LogP4.22
Rot. Bonds2

About 4-amino-3,5-bis(4-cyanophenyl)benzonitrile

4-amino-3,5-bis(4-cyanophenyl)benzonitrile (PubChem CID 163197792) has the molecular formula C21H12N4 and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-amino-3,5-bis(4-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name4-amino-3,5-bis(4-cyanophenyl)benzonitrile
PubChem CID163197792
Molecular FormulaC21H12N4
Molecular Weight320.36 g/mol
Exact Mass320.11
IUPAC Name4-amino-3,5-bis(4-cyanophenyl)benzonitrile
SMILESN#Cc1ccc(-c2cc(C#N)cc(-c3ccc(C#N)cc3)c2N)cc1
InChIInChI=1S/C21H12N4/c22-11-14-1-5-17(6-2-14)19-9-16(13-24)10-20(21(19)25)18-7-3-15(12-23)4-8-18/h1-10H,25H2
InChIKeyHBBNRTDTWJFEBU-UHFFFAOYSA-N
XLogP4.22
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-3,5-bis(4-cyanophenyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-amino-2-hydroxyphenyl)benzonitrile
CID 22023329
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-amino(13C)benzonitrile
CID 10080388
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
azulene-6-carbonitrile
CID 91533837
3-(4-chlorophenyl)-4-fluorobenzonitrile
CID 82115906
5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile
CID 118121549
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
CID 148995684
2-amino-5-(4-cyanophenyl)pyridine-4-carboxylic acid
CID 53222623

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-bis(4-cyanophenyl)benzonitrile?
The IUPAC name of 4-amino-3,5-bis(4-cyanophenyl)benzonitrile (CID 163197792) is 4-amino-3,5-bis(4-cyanophenyl)benzonitrile.
What is the SMILES notation for 4-amino-3,5-bis(4-cyanophenyl)benzonitrile?
The canonical SMILES for 4-amino-3,5-bis(4-cyanophenyl)benzonitrile is N#Cc1ccc(-c2cc(C#N)cc(-c3ccc(C#N)cc3)c2N)cc1.
What is the InChIKey of 4-amino-3,5-bis(4-cyanophenyl)benzonitrile?
The InChIKey is HBBNRTDTWJFEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4/c22-11-14-1-5-17(6-2-14)19-9-16(13-24)10-20(21(19)25)18-7-3-15(12-23)4-8-18/h1-10H,25H2.
What are the key properties of 4-amino-3,5-bis(4-cyanophenyl)benzonitrile?
4-amino-3,5-bis(4-cyanophenyl)benzonitrile has a molecular weight of 320.36 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-bis(4-cyanophenyl)benzonitrile is sourced from PubChem (CID 163197792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).