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

C34H19N5 — CID 169061564

IUPAC4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(N(c3ccc(-c4cccc(C#N)c4)cc3)c3ccc(C#N)c(C#N)c3)cc2)c1
InChIInChI=1S/C34H19N5/c1-38-31-7-3-6-28(19-31)26-10-15-33(16-11-26)39(34-17-12-29(22-36)30(20-34)23-37)32-13-8-25(9-14-32)27-5-2-4-24(18-27)21-35/h2-20H
InChIKeyBKDIMLYRIZIGQX-UHFFFAOYSA-N
MW497.56 g/mol
LogP8.66
Rot. Bonds5

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

4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile (PubChem CID 169061564) has the molecular formula C34H19N5 and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
PubChem CID169061564
Molecular FormulaC34H19N5
Molecular Weight497.56 g/mol
Exact Mass497.16
IUPAC Name4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(N(c3ccc(-c4cccc(C#N)c4)cc3)c3ccc(C#N)c(C#N)c3)cc2)c1
InChIInChI=1S/C34H19N5/c1-38-31-7-3-6-28(19-31)26-10-15-33(16-11-26)39(34-17-12-29(22-36)30(20-34)23-37)32-13-8-25(9-14-32)27-5-2-4-24(18-27)21-35/h2-20H
InChIKeyBKDIMLYRIZIGQX-UHFFFAOYSA-N
XLogP8.66
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061456
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
3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 59431954
N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 158146375
4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 140779389
4-[N-(4-isocyanophenyl)-4-(3-phenylnaphthalen-2-yl)anilino]benzonitrile;2-isocyano-N-phenyl-N-[4-(3-phenylnaphthalen-2-yl)phenyl]aniline;N-(4-isocyanophenyl)-N-phenyl-4-(3-phenylnaphthalen-2-yl)aniline;3-(N-[4-(3-phenylnaphthalen-2-yl)phenyl]anilino)benzonitrile
CID 160712006
3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile
CID 123522922

Frequently Asked Questions

What is the IUPAC name of 4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile (CID 169061564) is 4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile is [C-]#[N+]c1cccc(-c2ccc(N(c3ccc(-c4cccc(C#N)c4)cc3)c3ccc(C#N)c(C#N)c3)cc2)c1.
What is the InChIKey of 4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile?
The InChIKey is BKDIMLYRIZIGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N5/c1-38-31-7-3-6-28(19-31)26-10-15-33(16-11-26)39(34-17-12-29(22-36)30(20-34)23-37)32-13-8-25(9-14-32)27-5-2-4-24(18-27)21-35/h2-20H.
What are the key properties of 4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile?
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile has a molecular weight of 497.56 g/mol, XLogP of 8.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 169061564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).