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

C36H6F14N6 — CID 175622612

IUPAC3,5-bis(dicyanomethylidene)-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(cc21)C(=C(C#N)C#N)C(c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1)=C3C#N
InChIInChI=1S/C36H6F14N6/c37-31-23(33(39,40)41)1-13(2-24(31)34(42,43)44)27-21(11-55)17-5-18-20(6-19(17)29(27)15(7-51)8-52)30(16(9-53)10-54)28(22(18)12-56)14-3-25(35(45,46)47)32(38)26(4-14)36(48,49)50/h1-6H
InChIKeyFSECZBHHNMSHPT-UHFFFAOYSA-N
MW788.46 g/mol
LogP10.54
Rot. Bonds2

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

3,5-bis(dicyanomethylidene)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile (PubChem CID 175622612) has the molecular formula C36H6F14N6 and a molecular weight of 788.46 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
PubChem CID175622612
Molecular FormulaC36H6F14N6
Molecular Weight788.46 g/mol
Exact Mass788.04
IUPAC Name3,5-bis(dicyanomethylidene)-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(cc21)C(=C(C#N)C#N)C(c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1)=C3C#N
InChIInChI=1S/C36H6F14N6/c37-31-23(33(39,40)41)1-13(2-24(31)34(42,43)44)27-21(11-55)17-5-18-20(6-19(17)29(27)15(7-51)8-52)30(16(9-53)10-54)28(22(18)12-56)14-3-25(35(45,46)47)32(38)26(4-14)36(48,49)50/h1-6H
InChIKeyFSECZBHHNMSHPT-UHFFFAOYSA-N
XLogP10.54
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.46
LogP ≤ 510.54
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)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile (CID 175622612) is 3,5-bis(dicyanomethylidene)-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)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-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(cc21)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)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
The InChIKey is FSECZBHHNMSHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H6F14N6/c37-31-23(33(39,40)41)1-13(2-24(31)34(42,43)44)27-21(11-55)17-5-18-20(6-19(17)29(27)15(7-51)8-52)30(16(9-53)10-54)28(22(18)12-56)14-3-25(35(45,46)47)32(38)26(4-14)36(48,49)50/h1-6H.
What are the key properties of 3,5-bis(dicyanomethylidene)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
3,5-bis(dicyanomethylidene)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile has a molecular weight of 788.46 g/mol, XLogP of 10.54, 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)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 175622612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).