2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile

C36H36N4 — CID 132937104

IUPAC2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile
SMILESCCN(CC)c1ccc(-c2ccc(C(=C(C#N)C#N)c3ccc(-c4ccc(N(CC)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H36N4/c1-5-39(6-2)34-21-17-29(18-22-34)27-9-13-31(14-10-27)36(33(25-37)26-38)32-15-11-28(12-16-32)30-19-23-35(24-20-30)40(7-3)8-4/h9-24H,5-8H2,1-4H3
InChIKeyYZUINPXOJSDEMU-UHFFFAOYSA-N
MW524.71 g/mol
LogP8.56
Rot. Bonds10

About 2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile

2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile (PubChem CID 132937104) has the molecular formula C36H36N4 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile
PubChem CID132937104
Molecular FormulaC36H36N4
Molecular Weight524.71 g/mol
Exact Mass524.29
IUPAC Name2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile
SMILESCCN(CC)c1ccc(-c2ccc(C(=C(C#N)C#N)c3ccc(-c4ccc(N(CC)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H36N4/c1-5-39(6-2)34-21-17-29(18-22-34)27-9-13-31(14-10-27)36(33(25-37)26-38)32-15-11-28(12-16-32)30-19-23-35(24-20-30)40(7-3)8-4/h9-24H,5-8H2,1-4H3
InChIKeyYZUINPXOJSDEMU-UHFFFAOYSA-N
XLogP8.56
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile
CID 67840148
[4-(diethylamino)phenyl]-phenylmethanone;phenyl-(4-phenylphenyl)methanone
CID 175454528
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
CID 3944015
4-[4-[[4-[4-(diethylamino)phenyl]phenyl]methyl]phenyl]-N,N-diethylaniline
CID 57112514
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
4-[(Z)-2-[4-[4-[(E)-2-[4-(diethylamino)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]-N,N-diethylaniline
CID 59935150
4-(1-aminoethenyl)-N,N-diethylaniline
CID 146581099
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile (CID 132937104) is 2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile is CCN(CC)c1ccc(-c2ccc(C(=C(C#N)C#N)c3ccc(-c4ccc(N(CC)CC)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile?
The InChIKey is YZUINPXOJSDEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4/c1-5-39(6-2)34-21-17-29(18-22-34)27-9-13-31(14-10-27)36(33(25-37)26-38)32-15-11-28(12-16-32)30-19-23-35(24-20-30)40(7-3)8-4/h9-24H,5-8H2,1-4H3.
What are the key properties of 2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile?
2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile has a molecular weight of 524.71 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 132937104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).