(3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile

C50H10F24N14 — CID 176690303

IUPAC(3E,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)pyrimidin-4-yl]-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.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
InChIInChI=1S/C26H6F12N6.C24H4F12N8/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;25-21(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/h1-6H;1-4H/b15-13-,16-14-;13-9-,14-10+
InChIKeyRUIMGIYGLMDUPR-RLUZUVQJSA-N
MW1262.68 g/mol
LogP10.27
Rot. Bonds4

About (3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile

(3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 176690303) has the molecular formula C50H10F24N14 and a molecular weight of 1262.68 g/mol. Its IUPAC name is (3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID176690303
Molecular FormulaC50H10F24N14
Molecular Weight1262.68 g/mol
Exact Mass1262.08
IUPAC Name(3E,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)pyrimidin-4-yl]-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.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
InChIInChI=1S/C26H6F12N6.C24H4F12N8/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;25-21(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/h1-6H;1-4H/b15-13-,16-14-;13-9-,14-10+
InChIKeyRUIMGIYGLMDUPR-RLUZUVQJSA-N
XLogP10.27
TPSA267.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.68
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile with MolForge

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Related Compounds

N-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-phenyl-5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-amine
CID 122203250
4,5-Dipyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 3434059
5-Pyrimidin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 4348217
2-Pyridin-2-yl-5-pyrimidin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 4620764
5-Pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 5051963
4-(2-Fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]-2-(6-methyl-2-pyridinyl)pyrimidine
CID 71277470
3-(2,6-Diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile
CID 138555378
3,5-Bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile
CID 138555541
3,5-Bis(2,6-diphenylpyrimidin-4-yl)-4-fluorobenzonitrile
CID 138555642
4,6-Diphenyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrimidine
CID 142508383
3-(4,6-Diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile
CID 142555278
1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 144535731

Frequently Asked Questions

What is the IUPAC name of (3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of (3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile (CID 176690303) is (3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for (3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for (3E,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)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)c1)=c1\cc/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2)c(C#N)c1C#N.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 (3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is RUIMGIYGLMDUPR-RLUZUVQJSA-N. The full InChI is InChI=1S/C26H6F12N6.C24H4F12N8/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;25-21(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/h1-6H;1-4H/b15-13-,16-14-;13-9-,14-10+.
What are the key properties of (3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile?
(3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 1262.68 g/mol, XLogP of 10.27, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 176690303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).