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

C24H4F12N8 — CID 176690304

IUPAC(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESN#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)n1)=c1/cc/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)n2)c(C#N)c1C#N
InChIInChI=1S/C24H4F12N8/c25-21(26,27)17-3-15(41-19(43-17)23(31,32)33)13(7-39)9-1-2-10(12(6-38)11(9)5-37)14(8-40)16-4-18(22(28,29)30)44-20(42-16)24(34,35)36/h1-4H/b13-9-,14-10+
InChIKeyQLAJUYCIXSXYPX-ZKLMZBBOSA-N
MW632.33 g/mol
LogP4.53
Rot. Bonds2

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

(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 176690304) has the molecular formula C24H4F12N8 and a molecular weight of 632.33 g/mol. Its IUPAC name is (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID176690304
Molecular FormulaC24H4F12N8
Molecular Weight632.33 g/mol
Exact Mass632.04
IUPAC Name(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESN#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)n1)=c1/cc/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)n2)c(C#N)c1C#N
InChIInChI=1S/C24H4F12N8/c25-21(26,27)17-3-15(41-19(43-17)23(31,32)33)13(7-39)9-1-2-10(12(6-38)11(9)5-37)14(8-40)16-4-18(22(28,29)30)44-20(42-16)24(34,35)36/h1-4H/b13-9-,14-10+
InChIKeyQLAJUYCIXSXYPX-ZKLMZBBOSA-N
XLogP4.53
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.33
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,4-dicarbonitrile
CID 176690351
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690171
(3E,6E)-3,6-bis[cyano-[3-cyano-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690277
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690271
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
(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
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-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane
CID 162523541
2-amino-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 130681330
(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

Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile (CID 176690304) is (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile is N#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)n1)=c1/cc/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)n2)c(C#N)c1C#N.
What is the InChIKey of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is QLAJUYCIXSXYPX-ZKLMZBBOSA-N. The full InChI is InChI=1S/C24H4F12N8/c25-21(26,27)17-3-15(41-19(43-17)23(31,32)33)13(7-39)9-1-2-10(12(6-38)11(9)5-37)14(8-40)16-4-18(22(28,29)30)44-20(42-16)24(34,35)36/h1-4H/b13-9-,14-10+.
What are the key properties of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 632.33 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 176690304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).