5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile

C40H35N5 — CID 59055958

IUPAC5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C=Cc2ccc(N(C)C)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccccc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C40H35N5/c1-42-40-28-32(17-11-30-13-19-35(20-14-30)43(2)3)34(29-41)27-33(40)18-12-31-15-21-38(22-16-31)45(37-9-7-6-8-10-37)39-25-23-36(24-26-39)44(4)5/h6-28H,2-5H3
InChIKeyWOCGNCWATZFOLY-UHFFFAOYSA-N
MW585.76 g/mol
LogP10.05
Rot. Bonds9

About 5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile

5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile (PubChem CID 59055958) has the molecular formula C40H35N5 and a molecular weight of 585.76 g/mol. Its IUPAC name is 5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile.

Molecular Properties

Compound Name5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile
PubChem CID59055958
Molecular FormulaC40H35N5
Molecular Weight585.76 g/mol
Exact Mass585.29
IUPAC Name5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C=Cc2ccc(N(C)C)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccccc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C40H35N5/c1-42-40-28-32(17-11-30-13-19-35(20-14-30)43(2)3)34(29-41)27-33(40)18-12-31-15-21-38(22-16-31)45(37-9-7-6-8-10-37)39-25-23-36(24-26-39)44(4)5/h6-28H,2-5H3
InChIKeyWOCGNCWATZFOLY-UHFFFAOYSA-N
XLogP10.05
TPSA37.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[2-[4-(N-[4-(diethylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59041388
4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 74010446
4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91009952
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 22973921
4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 22973944
2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 89337671
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 74010438
2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91118277
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile
CID 74010439
5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile
CID 101239718

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile?
The IUPAC name of 5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile (CID 59055958) is 5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile.
What is the SMILES notation for 5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile?
The canonical SMILES for 5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile is [C-]#[N+]c1cc(C=Cc2ccc(N(C)C)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccccc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile?
The InChIKey is WOCGNCWATZFOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N5/c1-42-40-28-32(17-11-30-13-19-35(20-14-30)43(2)3)34(29-41)27-33(40)18-12-31-15-21-38(22-16-31)45(37-9-7-6-8-10-37)39-25-23-36(24-26-39)44(4)5/h6-28H,2-5H3.
What are the key properties of 5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile?
5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile has a molecular weight of 585.76 g/mol, XLogP of 10.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile is sourced from PubChem (CID 59055958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).