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

C26H6F12N6 — CID 176690171

IUPAC(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESN#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1)=c1/cc/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2)c(C#N)c1C#N
InChIInChI=1S/C26H6F12N6/c27-23(28,29)19-3-11(4-20(43-19)24(30,31)32)15(7-39)13-1-2-14(18(10-42)17(13)9-41)16(8-40)12-5-21(25(33,34)35)44-22(6-12)26(36,37)38/h1-6H/b15-13-,16-14+
InChIKeyKQLLEUZHKTXBJV-VCFJNTAESA-N
MW630.35 g/mol
LogP5.74
Rot. Bonds2

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

(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 176690171) has the molecular formula C26H6F12N6 and a molecular weight of 630.35 g/mol. Its IUPAC name is (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID176690171
Molecular FormulaC26H6F12N6
Molecular Weight630.35 g/mol
Exact Mass630.05
IUPAC Name(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESN#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1)=c1/cc/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2)c(C#N)c1C#N
InChIInChI=1S/C26H6F12N6/c27-23(28,29)19-3-11(4-20(43-19)24(30,31)32)15(7-39)13-1-2-14(18(10-42)17(13)9-41)16(8-40)12-5-21(25(33,34)35)44-22(6-12)26(36,37)38/h1-6H/b15-13-,16-14+
InChIKeyKQLLEUZHKTXBJV-VCFJNTAESA-N
XLogP5.74
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.35
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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-1,2-dicarbonitrile
CID 176690304
(3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690277
(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
(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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,4-dicarbonitrile
CID 176690351
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
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
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
(2Z)-2-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]-2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118121407
2-[(4Z)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690103

Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile (CID 176690171) is (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile is N#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1)=c1/cc/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2)c(C#N)c1C#N.
What is the InChIKey of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is KQLLEUZHKTXBJV-VCFJNTAESA-N. The full InChI is InChI=1S/C26H6F12N6/c27-23(28,29)19-3-11(4-20(43-19)24(30,31)32)15(7-39)13-1-2-14(18(10-42)17(13)9-41)16(8-40)12-5-21(25(33,34)35)44-22(6-12)26(36,37)38/h1-6H/b15-13-,16-14+.
What are the key properties of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 630.35 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 176690171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).