3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile

C36H10N10 — CID 156568572

IUPAC3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(C#N)c(C#N)c2)=C(C#N)c2cc3c(cc21)C(C(C#N)C#N)C(c1ccc(C#N)c(C#N)c1)=C3C#N
InChIInChI=1S/C36H10N10/c37-9-21-3-1-19(5-23(21)11-39)33-31(17-45)27-7-28-30(8-29(27)35(33)25(13-41)14-42)36(26(15-43)16-44)34(32(28)18-46)20-2-4-22(10-38)24(6-20)12-40/h1-8,25,35H
InChIKeyJYYAIVNAABAWIE-UHFFFAOYSA-N
MW582.55 g/mol
LogP5.62
Rot. Bonds3

About 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile

3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile (PubChem CID 156568572) has the molecular formula C36H10N10 and a molecular weight of 582.55 g/mol. Its IUPAC name is 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile
PubChem CID156568572
Molecular FormulaC36H10N10
Molecular Weight582.55 g/mol
Exact Mass582.11
IUPAC Name3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(C#N)c(C#N)c2)=C(C#N)c2cc3c(cc21)C(C(C#N)C#N)C(c1ccc(C#N)c(C#N)c1)=C3C#N
InChIInChI=1S/C36H10N10/c37-9-21-3-1-19(5-23(21)11-39)33-31(17-45)27-7-28-30(8-29(27)35(33)25(13-41)14-42)36(26(15-43)16-44)34(32(28)18-46)20-2-4-22(10-38)24(6-20)12-40/h1-8,25,35H
InChIKeyJYYAIVNAABAWIE-UHFFFAOYSA-N
XLogP5.62
TPSA237.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile (CID 156568572) is 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2ccc(C#N)c(C#N)c2)=C(C#N)c2cc3c(cc21)C(C(C#N)C#N)C(c1ccc(C#N)c(C#N)c1)=C3C#N.
What is the InChIKey of 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile?
The InChIKey is JYYAIVNAABAWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H10N10/c37-9-21-3-1-19(5-23(21)11-39)33-31(17-45)27-7-28-30(8-29(27)35(33)25(13-41)14-42)36(26(15-43)16-44)34(32(28)18-46)20-2-4-22(10-38)24(6-20)12-40/h1-8,25,35H.
What are the key properties of 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile?
3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile has a molecular weight of 582.55 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 156568572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).