2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

C28H19N5 — CID 141246400

IUPAC2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C(C=C(C#N)C#N)=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C28H19N5/c1-20-3-9-25(10-4-20)33(26-11-5-21(2)6-12-26)27-13-7-23(8-14-27)28(24(18-31)19-32)15-22(16-29)17-30/h3-15H,1-2H3
InChIKeyLFZOZWPFULPEPF-UHFFFAOYSA-N
MW425.50 g/mol
LogP6.55
Rot. Bonds5

About 2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (PubChem CID 141246400) has the molecular formula C28H19N5 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.

Molecular Properties

Compound Name2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
PubChem CID141246400
Molecular FormulaC28H19N5
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC Name2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C(C=C(C#N)C#N)=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C28H19N5/c1-20-3-9-25(10-4-20)33(26-11-5-21(2)6-12-26)27-13-7-23(8-14-27)28(24(18-31)19-32)15-22(16-29)17-30/h3-15H,1-2H3
InChIKeyLFZOZWPFULPEPF-UHFFFAOYSA-N
XLogP6.55
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
(E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile
CID 134194684
3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 71381944
2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile
CID 139091632
ethane;methanol;4-methyl-N,N-bis(4-methylphenyl)aniline
CID 143762169
ethane;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 145303596
N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 22899856
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 139074413
2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 89388657
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The IUPAC name of 2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (CID 141246400) is 2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.
What is the SMILES notation for 2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The canonical SMILES for 2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C(C=C(C#N)C#N)=C(C#N)C#N)cc2)cc1.
What is the InChIKey of 2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The InChIKey is LFZOZWPFULPEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5/c1-20-3-9-25(10-4-20)33(26-11-5-21(2)6-12-26)27-13-7-23(8-14-27)28(24(18-31)19-32)15-22(16-29)17-30/h3-15H,1-2H3.
What are the key properties of 2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile has a molecular weight of 425.50 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is sourced from PubChem (CID 141246400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).