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

C31H5F12N7 — CID 176690252

IUPAC(3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#C/C(c1cc(C#N)cc(C(F)(F)F)c1C(F)(F)F)=c1/cc(C#N)/c(=C(/C#N)c2cc(C#N)cc(C(F)(F)F)c2C(F)(F)F)c(C#N)c1C#N
InChIInChI=1S/C31H5F12N7/c32-28(33,34)23-3-13(6-44)1-17(26(23)30(38,39)40)19(9-47)16-5-15(8-46)25(22(12-50)20(16)10-48)21(11-49)18-2-14(7-45)4-24(29(35,36)37)27(18)31(41,42)43/h1-5H/b19-16+,25-21+
InChIKeyDUQFRSQMZSMNTN-HNHUZTSLSA-N
MW703.41 g/mol
LogP6.57
Rot. Bonds2

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

(3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (PubChem CID 176690252) has the molecular formula C31H5F12N7 and a molecular weight of 703.41 g/mol. Its IUPAC name is (3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name(3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
PubChem CID176690252
Molecular FormulaC31H5F12N7
Molecular Weight703.41 g/mol
Exact Mass703.04
IUPAC Name(3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#C/C(c1cc(C#N)cc(C(F)(F)F)c1C(F)(F)F)=c1/cc(C#N)/c(=C(/C#N)c2cc(C#N)cc(C(F)(F)F)c2C(F)(F)F)c(C#N)c1C#N
InChIInChI=1S/C31H5F12N7/c32-28(33,34)23-3-13(6-44)1-17(26(23)30(38,39)40)19(9-47)16-5-15(8-46)25(22(12-50)20(16)10-48)21(11-49)18-2-14(7-45)4-24(29(35,36)37)27(18)31(41,42)43/h1-5H/b19-16+,25-21+
InChIKeyDUQFRSQMZSMNTN-HNHUZTSLSA-N
XLogP6.57
TPSA166.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.41
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690278
(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
(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
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
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
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
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
(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
3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile
CID 176690118
(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-[2,3-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176689896
2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176689976

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The IUPAC name of (3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (CID 176690252) is (3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.
What is the SMILES notation for (3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The canonical SMILES for (3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is N#C/C(c1cc(C#N)cc(C(F)(F)F)c1C(F)(F)F)=c1/cc(C#N)/c(=C(/C#N)c2cc(C#N)cc(C(F)(F)F)c2C(F)(F)F)c(C#N)c1C#N.
What is the InChIKey of (3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The InChIKey is DUQFRSQMZSMNTN-HNHUZTSLSA-N. The full InChI is InChI=1S/C31H5F12N7/c32-28(33,34)23-3-13(6-44)1-17(26(23)30(38,39)40)19(9-47)16-5-15(8-46)25(22(12-50)20(16)10-48)21(11-49)18-2-14(7-45)4-24(29(35,36)37)27(18)31(41,42)43/h1-5H/b19-16+,25-21+.
What are the key properties of (3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
(3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile has a molecular weight of 703.41 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is sourced from PubChem (CID 176690252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).