2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile

C64H38N10 — CID 139091632

IUPAC2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile
SMILESN#CC(C#N)=CC(c1ccc(N(c2ccccc2)c2ccccc2)cc1)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=CC(c1ccc(N(c2ccccc2)c2ccccc2)cc1)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/2C32H19N5/c2*33-20-24(21-34)19-32(26-13-11-25(12-14-26)28(22-35)23-36)27-15-17-31(18-16-27)37(29-7-3-1-4-8-29)30-9-5-2-6-10-30/h2*1-19H
InChIKeyPUXOXQJZOVEBOA-UHFFFAOYSA-N
MW947.08 g/mol
LogP11.05
Rot. Bonds10

About 2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile

2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile (PubChem CID 139091632) has the molecular formula C64H38N10 and a molecular weight of 947.08 g/mol. Its IUPAC name is 2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile
PubChem CID139091632
Molecular FormulaC64H38N10
Molecular Weight947.08 g/mol
Exact Mass946.33
IUPAC Name2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile
SMILESN#CC(C#N)=CC(c1ccc(N(c2ccccc2)c2ccccc2)cc1)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=CC(c1ccc(N(c2ccccc2)c2ccccc2)cc1)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/2C32H19N5/c2*33-20-24(21-34)19-32(26-13-11-25(12-14-26)28(22-35)23-36)27-15-17-31(18-16-27)37(29-7-3-1-4-8-29)30-9-5-2-6-10-30/h2*1-19H
InChIKeyPUXOXQJZOVEBOA-UHFFFAOYSA-N
XLogP11.05
TPSA196.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.08
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 141246400
2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 101379213
(E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile
CID 134194684
3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one
CID 146008386
2-[4-(N-(4-formylphenyl)anilino)phenyl]ethene-1,1,2-tricarbonitrile
CID 11793799
2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
CID 102324628
4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline
CID 59084118
2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 171922430
(E)-3-[4-(N-[4-[(Z)-2-cyano-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]anilino)phenyl]-2-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 177405596
2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 11465516
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
CID 118474785
2-[4-(aminomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 88893793

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile?
The IUPAC name of 2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile (CID 139091632) is 2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile?
The canonical SMILES for 2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile is N#CC(C#N)=CC(c1ccc(N(c2ccccc2)c2ccccc2)cc1)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=CC(c1ccc(N(c2ccccc2)c2ccccc2)cc1)=c1ccc(=C(C#N)C#N)cc1.
What is the InChIKey of 2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile?
The InChIKey is PUXOXQJZOVEBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H19N5/c2*33-20-24(21-34)19-32(26-13-11-25(12-14-26)28(22-35)23-36)27-15-17-31(18-16-27)37(29-7-3-1-4-8-29)30-9-5-2-6-10-30/h2*1-19H.
What are the key properties of 2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile?
2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile has a molecular weight of 947.08 g/mol, XLogP of 11.05, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile is sourced from PubChem (CID 139091632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).