(3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile

C26H7F11N6 — CID 175619360

IUPAC(3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
SMILESCc1cc(/C(C#N)=c2\c(F)c(C#N)/c(=C(\C#N)c3cc(C(F)(F)F)nc(C(F)(F)F)c3)c(F)c2C#N)cc(C(F)(F)F)n1
InChIInChI=1S/C26H7F11N6/c1-10-2-11(3-17(42-10)24(29,30)31)13(6-38)20-15(8-40)23(28)21(16(9-41)22(20)27)14(7-39)12-4-18(25(32,33)34)43-19(5-12)26(35,36)37/h2-5H,1H3/b20-13-,21-14-
InChIKeyOPRPQNSCDFVMSN-NMGXZBPKSA-N
MW612.36 g/mol
LogP5.31
Rot. Bonds2

About (3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile

(3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile (PubChem CID 175619360) has the molecular formula C26H7F11N6 and a molecular weight of 612.36 g/mol. Its IUPAC name is (3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile.

Molecular Properties

Compound Name(3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
PubChem CID175619360
Molecular FormulaC26H7F11N6
Molecular Weight612.36 g/mol
Exact Mass612.06
IUPAC Name(3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
SMILESCc1cc(/C(C#N)=c2\c(F)c(C#N)/c(=C(\C#N)c3cc(C(F)(F)F)nc(C(F)(F)F)c3)c(F)c2C#N)cc(C(F)(F)F)n1
InChIInChI=1S/C26H7F11N6/c1-10-2-11(3-17(42-10)24(29,30)31)13(6-38)20-15(8-40)23(28)21(16(9-41)22(20)27)14(7-39)12-4-18(25(32,33)34)43-19(5-12)26(35,36)37/h2-5H,1H3/b20-13-,21-14-
InChIKeyOPRPQNSCDFVMSN-NMGXZBPKSA-N
XLogP5.31
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.36
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile with MolForge

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Related Compounds

(3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile
CID 175619361
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690271
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690171
(3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 169121689
(3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 170098448
2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176689840
N,2-dimethyl-6-(trifluoromethyl)pyridine-4-carboxamide
CID 176676959
(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 169121747
6-methyl-4-(trifluoromethyl)pyridine-2,3-dicarbonitrile
CID 43829356
(3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690277
4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 162523543
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690304

Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
The IUPAC name of (3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile (CID 175619360) is (3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile.
What is the SMILES notation for (3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
The canonical SMILES for (3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile is Cc1cc(/C(C#N)=c2\c(F)c(C#N)/c(=C(\C#N)c3cc(C(F)(F)F)nc(C(F)(F)F)c3)c(F)c2C#N)cc(C(F)(F)F)n1.
What is the InChIKey of (3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
The InChIKey is OPRPQNSCDFVMSN-NMGXZBPKSA-N. The full InChI is InChI=1S/C26H7F11N6/c1-10-2-11(3-17(42-10)24(29,30)31)13(6-38)20-15(8-40)23(28)21(16(9-41)22(20)27)14(7-39)12-4-18(25(32,33)34)43-19(5-12)26(35,36)37/h2-5H,1H3/b20-13-,21-14-.
What are the key properties of (3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile?
(3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile has a molecular weight of 612.36 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile is sourced from PubChem (CID 175619360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).