(3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile

C33H3F12N9 — CID 176690281

IUPAC(3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#C/C(c1cc(C(F)(F)F)c(C#N)c(C#N)c1C(F)(F)F)=c1/c(C#N)c/c(=C(\C#N)c2cc(C(F)(F)F)c(C#N)c(C#N)c2C(F)(F)F)c(C#N)c1C#N
InChIInChI=1S/C33H3F12N9/c34-30(35,36)25-2-15(28(32(40,41)42)23(11-53)19(25)7-49)17(5-47)14-1-13(4-46)27(22(10-52)18(14)6-48)21(9-51)16-3-26(31(37,38)39)20(8-50)24(12-54)29(16)33(43,44)45/h1-3H/b17-14-,27-21+
InChIKeyXXXUHULCYRQTEU-PBUFSFJGSA-N
MW753.43 g/mol
LogP6.31
Rot. Bonds2

About (3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile

(3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (PubChem CID 176690281) has the molecular formula C33H3F12N9 and a molecular weight of 753.43 g/mol. Its IUPAC name is (3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name(3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
PubChem CID176690281
Molecular FormulaC33H3F12N9
Molecular Weight753.43 g/mol
Exact Mass753.03
IUPAC Name(3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#C/C(c1cc(C(F)(F)F)c(C#N)c(C#N)c1C(F)(F)F)=c1/c(C#N)c/c(=C(\C#N)c2cc(C(F)(F)F)c(C#N)c(C#N)c2C(F)(F)F)c(C#N)c1C#N
InChIInChI=1S/C33H3F12N9/c34-30(35,36)25-2-15(28(32(40,41)42)23(11-53)19(25)7-49)17(5-47)14-1-13(4-46)27(22(10-52)18(14)6-48)21(9-51)16-3-26(31(37,38)39)20(8-50)24(12-54)29(16)33(43,44)45/h1-3H/b17-14-,27-21+
InChIKeyXXXUHULCYRQTEU-PBUFSFJGSA-N
XLogP6.31
TPSA214.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.43
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690252
(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
4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690200
3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile
CID 176690118
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
(3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690207
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690271
2-[(4Z)-5-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3-fluoro-2-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690089
(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)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690214

Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The IUPAC name of (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) is (3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.
What is the SMILES notation for (3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The canonical SMILES for (3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is N#C/C(c1cc(C(F)(F)F)c(C#N)c(C#N)c1C(F)(F)F)=c1/c(C#N)c/c(=C(\C#N)c2cc(C(F)(F)F)c(C#N)c(C#N)c2C(F)(F)F)c(C#N)c1C#N.
What is the InChIKey of (3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The InChIKey is XXXUHULCYRQTEU-PBUFSFJGSA-N. The full InChI is InChI=1S/C33H3F12N9/c34-30(35,36)25-2-15(28(32(40,41)42)23(11-53)19(25)7-49)17(5-47)14-1-13(4-46)27(22(10-52)18(14)6-48)21(9-51)16-3-26(31(37,38)39)20(8-50)24(12-54)29(16)33(43,44)45/h1-3H/b17-14-,27-21+.
What are the key properties of (3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
(3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile has a molecular weight of 753.43 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is sourced from PubChem (CID 176690281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).