3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile

C22H4F4N6O2 — CID 167273996

IUPAC3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile
SMILESN#CC1=CC(=C(C#N)C#N)c2c(OC(F)F)c3c(c(OC(F)F)c21)C(=C(C#N)C#N)C=C3C#N
InChIInChI=1S/C22H4F4N6O2/c23-21(24)33-19-15-9(3-27)1-13(11(5-29)6-30)17(15)20(34-22(25)26)16-10(4-28)2-14(18(16)19)12(7-31)8-32/h1-2,21-22H
InChIKeyJXQIMIKYPPPJNH-UHFFFAOYSA-N
MW460.31 g/mol
LogP4.33
Rot. Bonds4

About 3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile

3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile (PubChem CID 167273996) has the molecular formula C22H4F4N6O2 and a molecular weight of 460.31 g/mol. Its IUPAC name is 3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile.

Molecular Properties

Compound Name3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile
PubChem CID167273996
Molecular FormulaC22H4F4N6O2
Molecular Weight460.31 g/mol
Exact Mass460.03
IUPAC Name3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile
SMILESN#CC1=CC(=C(C#N)C#N)c2c(OC(F)F)c3c(c(OC(F)F)c21)C(=C(C#N)C#N)C=C3C#N
InChIInChI=1S/C22H4F4N6O2/c23-21(24)33-19-15-9(3-27)1-13(11(5-29)6-30)17(15)20(34-22(25)26)16-10(4-28)2-14(18(16)19)12(7-31)8-32/h1-2,21-22H
InChIKeyJXQIMIKYPPPJNH-UHFFFAOYSA-N
XLogP4.33
TPSA161.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 54.33
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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Related Compounds

3,6-Bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile
CID 122381181
3,6-Bis(difluoromethoxy)benzene-1,2-dicarbonitrile
CID 70355143
3,6-Bis(trifluoromethoxy)benzene-1,2-dicarbonitrile
CID 88602220
4,5-Difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile
CID 88602250
3,6-Bis(difluoromethoxy)-4,5-difluorobenzene-1,2-dicarbonitrile
CID 88602349
4,5-Difluoro-3,6-dimethoxybenzene-1,2-dicarbonitrile
CID 88602378
2-(Difluoromethoxy)-4,6-dimethylbenzonitrile
CID 123792451
(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile
CID 129206080
3,5-Bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
CID 129206089
(3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile
CID 129206091
(5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile
CID 129206096
(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
CID 129206794

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile?
The IUPAC name of 3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile (CID 167273996) is 3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile.
What is the SMILES notation for 3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile?
The canonical SMILES for 3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile is N#CC1=CC(=C(C#N)C#N)c2c(OC(F)F)c3c(c(OC(F)F)c21)C(=C(C#N)C#N)C=C3C#N.
What is the InChIKey of 3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile?
The InChIKey is JXQIMIKYPPPJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H4F4N6O2/c23-21(24)33-19-15-9(3-27)1-13(11(5-29)6-30)17(15)20(34-22(25)26)16-10(4-28)2-14(18(16)19)12(7-31)8-32/h1-2,21-22H.
What are the key properties of 3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile?
3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile has a molecular weight of 460.31 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(dicyanomethylidene)-4,8-bis(difluoromethoxy)-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 167273996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).