3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile

C21H10N8 — CID 102424312

IUPAC3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile
SMILESCN(C)c1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)C(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C21H10N8/c1-29(2)18-5-3-14(4-6-18)20(16(9-24)10-25)21(17(11-26)12-27)19(13-28)15(7-22)8-23/h3-6H,1-2H3
InChIKeyPOBRFPNOPLHBGI-UHFFFAOYSA-N
MW374.37 g/mol
LogP2.76
Rot. Bonds4

About 3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile

3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile (PubChem CID 102424312) has the molecular formula C21H10N8 and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile.

Molecular Properties

Compound Name3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile
PubChem CID102424312
Molecular FormulaC21H10N8
Molecular Weight374.37 g/mol
Exact Mass374.10
IUPAC Name3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile
SMILESCN(C)c1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)C(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C21H10N8/c1-29(2)18-5-3-14(4-6-18)20(16(9-24)10-25)21(17(11-26)12-27)19(13-28)15(7-22)8-23/h3-6H,1-2H3
InChIKeyPOBRFPNOPLHBGI-UHFFFAOYSA-N
XLogP2.76
TPSA169.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile?
The IUPAC name of 3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile (CID 102424312) is 3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile.
What is the SMILES notation for 3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile?
The canonical SMILES for 3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile is CN(C)c1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)C(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of 3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile?
The InChIKey is POBRFPNOPLHBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10N8/c1-29(2)18-5-3-14(4-6-18)20(16(9-24)10-25)21(17(11-26)12-27)19(13-28)15(7-22)8-23/h3-6H,1-2H3.
What are the key properties of 3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile?
3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile has a molecular weight of 374.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile is sourced from PubChem (CID 102424312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).