2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile

C18H11N3 — CID 54769859

IUPAC2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile
SMILESCN(C)c1ccc(C#CC#CC#CC=C(C#N)C#N)cc1
InChIInChI=1S/C18H11N3/c1-21(2)18-12-10-16(11-13-18)8-6-4-3-5-7-9-17(14-19)15-20/h9-13H,1-2H3
InChIKeyPHEVCDGKWCDIAG-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.08
Rot. Bonds1

About 2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile

2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile (PubChem CID 54769859) has the molecular formula C18H11N3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile.

Molecular Properties

Compound Name2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile
PubChem CID54769859
Molecular FormulaC18H11N3
Molecular Weight269.31 g/mol
Exact Mass269.10
IUPAC Name2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile
SMILESCN(C)c1ccc(C#CC#CC#CC=C(C#N)C#N)cc1
InChIInChI=1S/C18H11N3/c1-21(2)18-12-10-16(11-13-18)8-6-4-3-5-7-9-17(14-19)15-20/h9-13H,1-2H3
InChIKeyPHEVCDGKWCDIAG-UHFFFAOYSA-N
XLogP2.08
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline
CID 101132610
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
4-(2-bromoethynyl)-N,N-dimethylaniline
CID 86205951
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
N,N-dimethyl-4-(4-methylpent-1-ynyl)aniline
CID 146003218
2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile
CID 24746181
4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline
CID 102175610
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline
CID 130055868
3-[4-(dimethylamino)phenyl]prop-2-yne-1-thiol
CID 169486585
4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 101353728
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
CID 118474785

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile?
The IUPAC name of 2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile (CID 54769859) is 2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile.
What is the SMILES notation for 2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile?
The canonical SMILES for 2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile is CN(C)c1ccc(C#CC#CC#CC=C(C#N)C#N)cc1.
What is the InChIKey of 2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile?
The InChIKey is PHEVCDGKWCDIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3/c1-21(2)18-12-10-16(11-13-18)8-6-4-3-5-7-9-17(14-19)15-20/h9-13H,1-2H3.
What are the key properties of 2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile?
2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile has a molecular weight of 269.31 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile is sourced from PubChem (CID 54769859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).