2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile

C36H7F7N8 — CID 167122219

IUPAC2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(C#N)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2F)C(C#N)=C(c2ccc(C#N)c(C(F)(F)F)c2)C1=C(C#N)C#N
InChIInChI=1S/C36H7F7N8/c37-34-32-22(30(20(10-46)11-47)28(24(32)14-50)16-1-3-18(8-44)26(5-16)35(38,39)40)7-23-31(21(12-48)13-49)29(25(15-51)33(23)34)17-2-4-19(9-45)27(6-17)36(41,42)43/h1-7H
InChIKeyPBFPMJUKXVQGBP-UHFFFAOYSA-N
MW684.49 g/mol
LogP8.10
Rot. Bonds2

About 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile

2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile (PubChem CID 167122219) has the molecular formula C36H7F7N8 and a molecular weight of 684.49 g/mol. Its IUPAC name is 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
PubChem CID167122219
Molecular FormulaC36H7F7N8
Molecular Weight684.49 g/mol
Exact Mass684.07
IUPAC Name2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(C#N)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2F)C(C#N)=C(c2ccc(C#N)c(C(F)(F)F)c2)C1=C(C#N)C#N
InChIInChI=1S/C36H7F7N8/c37-34-32-22(30(20(10-46)11-47)28(24(32)14-50)16-1-3-18(8-44)26(5-16)35(38,39)40)7-23-31(21(12-48)13-49)29(25(15-51)33(23)34)17-2-4-19(9-45)27(6-17)36(41,42)43/h1-7H
InChIKeyPBFPMJUKXVQGBP-UHFFFAOYSA-N
XLogP8.10
TPSA190.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.49
LogP ≤ 58.10
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile (CID 167122219) is 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2ccc(C#N)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2F)C(C#N)=C(c2ccc(C#N)c(C(F)(F)F)c2)C1=C(C#N)C#N.
What is the InChIKey of 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?
The InChIKey is PBFPMJUKXVQGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H7F7N8/c37-34-32-22(30(20(10-46)11-47)28(24(32)14-50)16-1-3-18(8-44)26(5-16)35(38,39)40)7-23-31(21(12-48)13-49)29(25(15-51)33(23)34)17-2-4-19(9-45)27(6-17)36(41,42)43/h1-7H.
What are the key properties of 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?
2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile has a molecular weight of 684.49 g/mol, XLogP of 8.10, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 167122219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).