(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile

C36H8F6N8O2 — CID 129206794

IUPAC(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
SMILESN#CC1=C(F)/C(=C(/C#N)c2cc(C#N)cc(C#N)c2)c2c(OC(F)(F)F)c3c(c(OCF)c21)C(C#N)=C(F)/C3=C(/C#N)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C36H8F6N8O2/c37-15-51-34-28-24(13-49)32(38)26(22(11-47)20-3-16(7-43)1-17(4-20)8-44)30(28)35(52-36(40,41)42)31-27(33(39)25(14-50)29(31)34)23(12-48)21-5-18(9-45)2-19(6-21)10-46/h1-6H,15H2/b26-22-,27-23-
InChIKeyJDADXYOZFPLBDV-VDUNRZOZSA-N
MW698.50 g/mol
LogP7.68
Rot. Bonds5

About (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile

(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile (PubChem CID 129206794) has the molecular formula C36H8F6N8O2 and a molecular weight of 698.50 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
PubChem CID129206794
Molecular FormulaC36H8F6N8O2
Molecular Weight698.50 g/mol
Exact Mass698.07
IUPAC Name(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
SMILESN#CC1=C(F)/C(=C(/C#N)c2cc(C#N)cc(C#N)c2)c2c(OC(F)(F)F)c3c(c(OCF)c21)C(C#N)=C(F)/C3=C(/C#N)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C36H8F6N8O2/c37-15-51-34-28-24(13-49)32(38)26(22(11-47)20-3-16(7-43)1-17(4-20)8-44)30(28)35(52-36(40,41)42)31-27(33(39)25(14-50)29(31)34)23(12-48)21-5-18(9-45)2-19(6-21)10-46/h1-6H,15H2/b26-22-,27-23-
InChIKeyJDADXYOZFPLBDV-VDUNRZOZSA-N
XLogP7.68
TPSA208.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.50
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
The IUPAC name of (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile (CID 129206794) is (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile is N#CC1=C(F)/C(=C(/C#N)c2cc(C#N)cc(C#N)c2)c2c(OC(F)(F)F)c3c(c(OCF)c21)C(C#N)=C(F)/C3=C(/C#N)c1cc(C#N)cc(C#N)c1.
What is the InChIKey of (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
The InChIKey is JDADXYOZFPLBDV-VDUNRZOZSA-N. The full InChI is InChI=1S/C36H8F6N8O2/c37-15-51-34-28-24(13-49)32(38)26(22(11-47)20-3-16(7-43)1-17(4-20)8-44)30(28)35(52-36(40,41)42)31-27(33(39)25(14-50)29(31)34)23(12-48)21-5-18(9-45)2-19(6-21)10-46/h1-6H,15H2/b26-22-,27-23-.
What are the key properties of (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile has a molecular weight of 698.50 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-8-(fluoromethoxy)-4-(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 129206794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).