(3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile

C28H4F12N8 — CID 176690277

IUPAC(3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESN#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1C#N)=c1\cc/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2C#N)c(C#N)c1C#N
InChIInChI=1S/C28H4F12N8/c29-25(30,31)21-3-13(19(9-45)23(47-21)27(35,36)37)15(5-41)11-1-2-12(18(8-44)17(11)7-43)16(6-42)14-4-22(26(32,33)34)48-24(20(14)10-46)28(38,39)40/h1-4H/b15-11-,16-12-
InChIKeyYDEDPSNDRIQPEE-NFLUSIDLSA-N
MW680.37 g/mol
LogP5.48
Rot. Bonds2

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

(3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 176690277) has the molecular formula C28H4F12N8 and a molecular weight of 680.37 g/mol. Its IUPAC name is (3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID176690277
Molecular FormulaC28H4F12N8
Molecular Weight680.37 g/mol
Exact Mass680.04
IUPAC Name(3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESN#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1C#N)=c1\cc/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2C#N)c(C#N)c1C#N
InChIInChI=1S/C28H4F12N8/c29-25(30,31)21-3-13(19(9-45)23(47-21)27(35,36)37)15(5-41)11-1-2-12(18(8-44)17(11)7-43)16(6-42)14-4-22(26(32,33)34)48-24(20(14)10-46)28(38,39)40/h1-4H/b15-11-,16-12-
InChIKeyYDEDPSNDRIQPEE-NFLUSIDLSA-N
XLogP5.48
TPSA168.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.37
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690171
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690304
(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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,4-dicarbonitrile
CID 176690351
2-[(E)-cyano-[(4E)-2,3-dicyano-4-[cyano-[2,6-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-4-(fluoromethyl)-6-(trifluoromethyl)benzene-1,3-dicarbonitrile;difluoromethane
CID 176690347
2-[(E)-cyano-[2,3-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176689896
4-[(Z)-cyano-[2,3-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176689992
(3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690258
(3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690278
5-[(Z)-cyano-[2,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,4-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176689868
4-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 176690314
(3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690281

Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of (3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile (CID 176690277) is (3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for (3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for (3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile is N#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1C#N)=c1\cc/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2C#N)c(C#N)c1C#N.
What is the InChIKey of (3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is YDEDPSNDRIQPEE-NFLUSIDLSA-N. The full InChI is InChI=1S/C28H4F12N8/c29-25(30,31)21-3-13(19(9-45)23(47-21)27(35,36)37)15(5-41)11-1-2-12(18(8-44)17(11)7-43)16(6-42)14-4-22(26(32,33)34)48-24(20(14)10-46)28(38,39)40/h1-4H/b15-11-,16-12-.
What are the key properties of (3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
(3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 680.37 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 176690277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).