2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile

C32H24N6 — CID 24746181

IUPAC2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile
SMILESCN(C)c1ccc(C#CC(=C(C#N)C#N)C(c2ccc(N(C)C)cc2)=c2ccc(=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C32H24N6/c1-37(2)29-14-5-23(6-15-29)7-18-31(28(21-35)22-36)32(26-12-16-30(17-13-26)38(3)4)25-10-8-24(9-11-25)27(19-33)20-34/h5-6,8-17H,1-4H3
InChIKeyQJNMHFYPLJZOQX-UHFFFAOYSA-N
MW492.59 g/mol
LogP3.61
Rot. Bonds4

About 2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile

2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile (PubChem CID 24746181) has the molecular formula C32H24N6 and a molecular weight of 492.59 g/mol. Its IUPAC name is 2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile
PubChem CID24746181
Molecular FormulaC32H24N6
Molecular Weight492.59 g/mol
Exact Mass492.21
IUPAC Name2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile
SMILESCN(C)c1ccc(C#CC(=C(C#N)C#N)C(c2ccc(N(C)C)cc2)=c2ccc(=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C32H24N6/c1-37(2)29-14-5-23(6-15-29)7-18-31(28(21-35)22-36)32(26-12-16-30(17-13-26)38(3)4)25-10-8-24(9-11-25)27(19-33)20-34/h5-6,8-17H,1-4H3
InChIKeyQJNMHFYPLJZOQX-UHFFFAOYSA-N
XLogP3.61
TPSA101.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile
CID 56849809
3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile
CID 102424310
3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile
CID 102424312
8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile
CID 102158110
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
3,6-bis[2-[4-(dimethylamino)phenyl]ethynyl]pyridine-2-carbonitrile
CID 53231629
4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline
CID 101132610
4-(2-bromoethynyl)-N,N-dimethylaniline
CID 86205951
2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile
CID 54769859
2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 19010194
2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile
CID 14008675
2-[4-(dimethylamino)phenyl]-4-oxobut-2-enenitrile
CID 173446807

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile (CID 24746181) is 2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile is CN(C)c1ccc(C#CC(=C(C#N)C#N)C(c2ccc(N(C)C)cc2)=c2ccc(=C(C#N)C#N)cc2)cc1.
What is the InChIKey of 2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile?
The InChIKey is QJNMHFYPLJZOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6/c1-37(2)29-14-5-23(6-15-29)7-18-31(28(21-35)22-36)32(26-12-16-30(17-13-26)38(3)4)25-10-8-24(9-11-25)27(19-33)20-34/h5-6,8-17H,1-4H3.
What are the key properties of 2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile?
2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile has a molecular weight of 492.59 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile is sourced from PubChem (CID 24746181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).