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

C36H5F15N6 — CID 175625075

IUPAC3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)=C(C#N)c2cc3c(c(F)c21)C(=C(C#N)C#N)C(c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1)=C3C#N
InChIInChI=1S/C36H5F15N6/c37-30-20(33(40,41)42)1-12(2-21(30)34(43,44)45)24-18(10-56)16-5-17-19(11-57)25(13-3-22(35(46,47)48)31(38)23(4-13)36(49,50)51)27(15(8-54)9-55)29(17)32(39)28(16)26(24)14(6-52)7-53/h1-5H
InChIKeyGGFFIWYOMMPYIT-UHFFFAOYSA-N
MW806.45 g/mol
LogP10.68
Rot. Bonds2

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

3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile (PubChem CID 175625075) has the molecular formula C36H5F15N6 and a molecular weight of 806.45 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
PubChem CID175625075
Molecular FormulaC36H5F15N6
Molecular Weight806.45 g/mol
Exact Mass806.03
IUPAC Name3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)=C(C#N)c2cc3c(c(F)c21)C(=C(C#N)C#N)C(c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1)=C3C#N
InChIInChI=1S/C36H5F15N6/c37-30-20(33(40,41)42)1-12(2-21(30)34(43,44)45)24-18(10-56)16-5-17-19(11-57)25(13-3-22(35(46,47)48)31(38)23(4-13)36(49,50)51)27(15(8-54)9-55)29(17)32(39)28(16)26(24)14(6-52)7-53/h1-5H
InChIKeyGGFFIWYOMMPYIT-UHFFFAOYSA-N
XLogP10.68
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.45
LogP ≤ 510.68
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 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile (CID 175625075) is 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)=C(C#N)c2cc3c(c(F)c21)C(=C(C#N)C#N)C(c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1)=C3C#N.
What is the InChIKey of 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
The InChIKey is GGFFIWYOMMPYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H5F15N6/c37-30-20(33(40,41)42)1-12(2-21(30)34(43,44)45)24-18(10-56)16-5-17-19(11-57)25(13-3-22(35(46,47)48)31(38)23(4-13)36(49,50)51)27(15(8-54)9-55)29(17)32(39)28(16)26(24)14(6-52)7-53/h1-5H.
What are the key properties of 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile has a molecular weight of 806.45 g/mol, XLogP of 10.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 175625075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).