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

C36H6F8N8O2 — CID 129206080

IUPAC(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile
SMILESN#CC1=C(F)/C(=C(/C#N)c2cc(C#N)cc(C#N)c2)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)/C(=C(\C#N)c1cc(C#N)cc(C#N)c1)C(F)=C3C#N
InChIInChI=1S/C36H6F8N8O2/c37-31-23(13-51)27-29(25(31)21(11-49)19-3-15(7-45)1-16(4-19)8-46)33(53-35(39,40)41)28-24(14-52)32(38)26(30(28)34(27)54-36(42,43)44)22(12-50)20-5-17(9-47)2-18(6-20)10-48/h1-6H/b25-21-,26-22-
InChIKeyOKDOGUFDBOTPLC-ORFRIDJFSA-N
MW734.48 g/mol
LogP8.27
Rot. Bonds4

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

(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile (PubChem CID 129206080) has the molecular formula C36H6F8N8O2 and a molecular weight of 734.48 g/mol. Its IUPAC name is (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile
PubChem CID129206080
Molecular FormulaC36H6F8N8O2
Molecular Weight734.48 g/mol
Exact Mass734.05
IUPAC Name(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile
SMILESN#CC1=C(F)/C(=C(/C#N)c2cc(C#N)cc(C#N)c2)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)/C(=C(\C#N)c1cc(C#N)cc(C#N)c1)C(F)=C3C#N
InChIInChI=1S/C36H6F8N8O2/c37-31-23(13-51)27-29(25(31)21(11-49)19-3-15(7-45)1-16(4-19)8-46)33(53-35(39,40)41)28-24(14-52)32(38)26(30(28)34(27)54-36(42,43)44)22(12-50)20-5-17(9-47)2-18(6-20)10-48/h1-6H/b25-21-,26-22-
InChIKeyOKDOGUFDBOTPLC-ORFRIDJFSA-N
XLogP8.27
TPSA208.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.48
LogP ≤ 58.27
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,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile?
The IUPAC name of (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile (CID 129206080) is (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile.
What is the SMILES notation for (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile?
The canonical SMILES for (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile is N#CC1=C(F)/C(=C(/C#N)c2cc(C#N)cc(C#N)c2)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)/C(=C(\C#N)c1cc(C#N)cc(C#N)c1)C(F)=C3C#N.
What is the InChIKey of (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile?
The InChIKey is OKDOGUFDBOTPLC-ORFRIDJFSA-N. The full InChI is InChI=1S/C36H6F8N8O2/c37-31-23(13-51)27-29(25(31)21(11-49)19-3-15(7-45)1-16(4-19)8-46)33(53-35(39,40)41)28-24(14-52)32(38)26(30(28)34(27)54-36(42,43)44)22(12-50)20-5-17(9-47)2-18(6-20)10-48/h1-6H/b25-21-,26-22-.
What are the key properties of (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile?
(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile has a molecular weight of 734.48 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-difluoro-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 129206080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).