4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile

C40H23N5 — CID 169061456

IUPAC4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(N(c3ccc(-c4cccc(C#N)c4)cc3)c3ccc(-c4ccc(C#N)c(C#N)c4)cc3)cc2)c1
InChIInChI=1S/C40H23N5/c1-44-37-7-3-6-33(24-37)30-12-18-39(19-13-30)45(38-16-10-29(11-17-38)32-5-2-4-28(22-32)25-41)40-20-14-31(15-21-40)34-8-9-35(26-42)36(23-34)27-43/h2-24H
InChIKeyWKSVGFFGFYXOHM-UHFFFAOYSA-N
MW573.66 g/mol
LogP10.32
Rot. Bonds6

About 4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile

4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile (PubChem CID 169061456) has the molecular formula C40H23N5 and a molecular weight of 573.66 g/mol. Its IUPAC name is 4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
PubChem CID169061456
Molecular FormulaC40H23N5
Molecular Weight573.66 g/mol
Exact Mass573.20
IUPAC Name4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(N(c3ccc(-c4cccc(C#N)c4)cc3)c3ccc(-c4ccc(C#N)c(C#N)c4)cc3)cc2)c1
InChIInChI=1S/C40H23N5/c1-44-37-7-3-6-33(24-37)30-12-18-39(19-13-30)45(38-16-10-29(11-17-38)32-5-2-4-28(22-32)25-41)40-20-14-31(15-21-40)34-8-9-35(26-42)36(23-34)27-43/h2-24H
InChIKeyWKSVGFFGFYXOHM-UHFFFAOYSA-N
XLogP10.32
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile 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-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061626
4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061480
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
ethane;3-isocyanobenzonitrile
CID 91199216
3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile
CID 59702645
4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 140779389
4-[4-[4-(3,4-dicyanophenyl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 21219307
3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile
CID 123522922
3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 140808030
2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140779485

Frequently Asked Questions

What is the IUPAC name of 4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile (CID 169061456) is 4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile is [C-]#[N+]c1cccc(-c2ccc(N(c3ccc(-c4cccc(C#N)c4)cc3)c3ccc(-c4ccc(C#N)c(C#N)c4)cc3)cc2)c1.
What is the InChIKey of 4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
The InChIKey is WKSVGFFGFYXOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N5/c1-44-37-7-3-6-33(24-37)30-12-18-39(19-13-30)45(38-16-10-29(11-17-38)32-5-2-4-28(22-32)25-41)40-20-14-31(15-21-40)34-8-9-35(26-42)36(23-34)27-43/h2-24H.
What are the key properties of 4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile has a molecular weight of 573.66 g/mol, XLogP of 10.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 169061456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).