3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile

C26F10N6 — CID 90738465

IUPAC3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
SMILESN#CC(c1c(F)c(F)c(C#N)c(F)c1F)=c1c(F)c(C#N)c(=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1C#N
InChIInChI=1S/C26F10N6/c27-17-10(4-40)14(8(2-38)16-25(35)21(31)12(6-42)22(32)26(16)36)18(28)9(3-39)13(17)7(1-37)15-23(33)19(29)11(5-41)20(30)24(15)34
InChIKeyQDPXCLLZLKHVSQ-UHFFFAOYSA-N
MW586.31 g/mol
LogP4.01
Rot. Bonds2

About 3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile

3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile (PubChem CID 90738465) has the molecular formula C26F10N6 and a molecular weight of 586.31 g/mol. Its IUPAC name is 3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile.

Molecular Properties

Compound Name3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
PubChem CID90738465
Molecular FormulaC26F10N6
Molecular Weight586.31 g/mol
Exact Mass586.00
IUPAC Name3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
SMILESN#CC(c1c(F)c(F)c(C#N)c(F)c1F)=c1c(F)c(C#N)c(=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1C#N
InChIInChI=1S/C26F10N6/c27-17-10(4-40)14(8(2-38)16-25(35)21(31)12(6-42)22(32)26(16)36)18(28)9(3-39)13(17)7(1-37)15-23(33)19(29)11(5-41)20(30)24(15)34
InChIKeyQDPXCLLZLKHVSQ-UHFFFAOYSA-N
XLogP4.01
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
The IUPAC name of 3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile (CID 90738465) is 3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile.
What is the SMILES notation for 3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
The canonical SMILES for 3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile is N#CC(c1c(F)c(F)c(C#N)c(F)c1F)=c1c(F)c(C#N)c(=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1C#N.
What is the InChIKey of 3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
The InChIKey is QDPXCLLZLKHVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26F10N6/c27-17-10(4-40)14(8(2-38)16-25(35)21(31)12(6-42)22(32)26(16)36)18(28)9(3-39)13(17)7(1-37)15-23(33)19(29)11(5-41)20(30)24(15)34.
What are the key properties of 3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile has a molecular weight of 586.31 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile is sourced from PubChem (CID 90738465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).