3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile

C34H10F6N6 — CID 129206111

IUPAC3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(C(F)(F)F)cc2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)cc1)C3=C(C#N)C#N
InChIInChI=1S/C34H10F6N6/c35-33(36,37)21-5-1-17(2-6-21)29-27(15-45)23-9-26-24(10-25(23)31(29)19(11-41)12-42)28(16-46)30(32(26)20(13-43)14-44)18-3-7-22(8-4-18)34(38,39)40/h1-10H
InChIKeyDURYNXRHOHQYRB-UHFFFAOYSA-N
MW616.48 g/mol
LogP8.22
Rot. Bonds2

About 3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile

3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile (PubChem CID 129206111) has the molecular formula C34H10F6N6 and a molecular weight of 616.48 g/mol. Its IUPAC name is 3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile.

Molecular Properties

Compound Name3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
PubChem CID129206111
Molecular FormulaC34H10F6N6
Molecular Weight616.48 g/mol
Exact Mass616.09
IUPAC Name3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(C(F)(F)F)cc2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)cc1)C3=C(C#N)C#N
InChIInChI=1S/C34H10F6N6/c35-33(36,37)21-5-1-17(2-6-21)29-27(15-45)23-9-26-24(10-25(23)31(29)19(11-41)12-42)28(16-46)30(32(26)20(13-43)14-44)18-3-7-22(8-4-18)34(38,39)40/h1-10H
InChIKeyDURYNXRHOHQYRB-UHFFFAOYSA-N
XLogP8.22
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.48
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile?
The IUPAC name of 3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile (CID 129206111) is 3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile.
What is the SMILES notation for 3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile?
The canonical SMILES for 3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile is N#CC(C#N)=C1C(c2ccc(C(F)(F)F)cc2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)cc1)C3=C(C#N)C#N.
What is the InChIKey of 3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile?
The InChIKey is DURYNXRHOHQYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10F6N6/c35-33(36,37)21-5-1-17(2-6-21)29-27(15-45)23-9-26-24(10-25(23)31(29)19(11-41)12-42)28(16-46)30(32(26)20(13-43)14-44)18-3-7-22(8-4-18)34(38,39)40/h1-10H.
What are the key properties of 3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile?
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile has a molecular weight of 616.48 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 129206111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).