3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile

C22H2F6N6O2 — CID 129206093

IUPAC3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(OC(F)(F)F)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(OC(F)(F)F)=C3C#N
InChIInChI=1S/C22H2F6N6O2/c23-21(24,25)35-19-15(7-33)11-1-12-14(2-13(11)17(19)9(3-29)4-30)18(10(5-31)6-32)20(16(12)8-34)36-22(26,27)28/h1-2H
InChIKeyQULBQPWOGXSOPJ-UHFFFAOYSA-N
MW496.29 g/mol
LogP4.86
Rot. Bonds2

About 3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile

3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile (PubChem CID 129206093) has the molecular formula C22H2F6N6O2 and a molecular weight of 496.29 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
PubChem CID129206093
Molecular FormulaC22H2F6N6O2
Molecular Weight496.29 g/mol
Exact Mass496.01
IUPAC Name3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(OC(F)(F)F)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(OC(F)(F)F)=C3C#N
InChIInChI=1S/C22H2F6N6O2/c23-21(24,25)35-19-15(7-33)11-1-12-14(2-13(11)17(19)9(3-29)4-30)18(10(5-31)6-32)20(16(12)8-34)36-22(26,27)28/h1-2H
InChIKeyQULBQPWOGXSOPJ-UHFFFAOYSA-N
XLogP4.86
TPSA161.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.29
LogP ≤ 54.86
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 3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile (CID 129206093) is 3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for 3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(OC(F)(F)F)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(OC(F)(F)F)=C3C#N.
What is the InChIKey of 3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
The InChIKey is QULBQPWOGXSOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H2F6N6O2/c23-21(24,25)35-19-15(7-33)11-1-12-14(2-13(11)17(19)9(3-29)4-30)18(10(5-31)6-32)20(16(12)8-34)36-22(26,27)28/h1-2H.
What are the key properties of 3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile has a molecular weight of 496.29 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 129206093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).