3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile

C34H10F8N6O2 — CID 167110306

IUPAC3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(F)=C(C#N)c2c1c(-c1cccc(OC(F)(F)F)c1)c1c(c2-c2cccc(OC(F)(F)F)c2)C(C#N)=C(F)C1C(C#N)C#N
InChIInChI=1S/C34H10F8N6O2/c35-31-21(13-47)27-23(15-3-1-5-19(7-15)49-33(37,38)39)28-22(14-48)32(36)26(18(11-45)12-46)30(28)24(29(27)25(31)17(9-43)10-44)16-4-2-6-20(8-16)50-34(40,41)42/h1-8,17,25H
InChIKeyWJQKIZYABWHZFL-UHFFFAOYSA-N
MW686.48 g/mol
LogP8.80
Rot. Bonds5

About 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile

3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile (PubChem CID 167110306) has the molecular formula C34H10F8N6O2 and a molecular weight of 686.48 g/mol. Its IUPAC name is 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile
PubChem CID167110306
Molecular FormulaC34H10F8N6O2
Molecular Weight686.48 g/mol
Exact Mass686.07
IUPAC Name3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(F)=C(C#N)c2c1c(-c1cccc(OC(F)(F)F)c1)c1c(c2-c2cccc(OC(F)(F)F)c2)C(C#N)=C(F)C1C(C#N)C#N
InChIInChI=1S/C34H10F8N6O2/c35-31-21(13-47)27-23(15-3-1-5-19(7-15)49-33(37,38)39)28-22(14-48)32(36)26(18(11-45)12-46)30(28)24(29(27)25(31)17(9-43)10-44)16-4-2-6-20(8-16)50-34(40,41)42/h1-8,17,25H
InChIKeyWJQKIZYABWHZFL-UHFFFAOYSA-N
XLogP8.80
TPSA161.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.48
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile (CID 167110306) is 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(F)=C(C#N)c2c1c(-c1cccc(OC(F)(F)F)c1)c1c(c2-c2cccc(OC(F)(F)F)c2)C(C#N)=C(F)C1C(C#N)C#N.
What is the InChIKey of 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile?
The InChIKey is WJQKIZYABWHZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10F8N6O2/c35-31-21(13-47)27-23(15-3-1-5-19(7-15)49-33(37,38)39)28-22(14-48)32(36)26(18(11-45)12-46)30(28)24(29(27)25(31)17(9-43)10-44)16-4-2-6-20(8-16)50-34(40,41)42/h1-8,17,25H.
What are the key properties of 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile?
3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile has a molecular weight of 686.48 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 167110306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).