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

C31H5F6N9 — CID 176690278

IUPAC(3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#C/C(c1cc(C#N)cc(C(F)(F)F)c1C#N)=c1\cc(C#N)/c(=C(\C#N)c2cc(C#N)cc(C(F)(F)F)c2C#N)c(C#N)c1C#N
InChIInChI=1S/C31H5F6N9/c32-30(33,34)27-3-15(6-38)1-18(23(27)11-43)21(9-41)20-5-17(8-40)29(26(14-46)22(20)10-42)25(13-45)19-2-16(7-39)4-28(24(19)12-44)31(35,36)37/h1-5H/b21-20-,29-25-
InChIKeyPJWIRGLSAHKPCX-NBPXMDSUSA-N
MW617.43 g/mol
LogP4.27
Rot. Bonds2

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

(3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (PubChem CID 176690278) has the molecular formula C31H5F6N9 and a molecular weight of 617.43 g/mol. Its IUPAC name is (3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name(3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
PubChem CID176690278
Molecular FormulaC31H5F6N9
Molecular Weight617.43 g/mol
Exact Mass617.06
IUPAC Name(3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#C/C(c1cc(C#N)cc(C(F)(F)F)c1C#N)=c1\cc(C#N)/c(=C(\C#N)c2cc(C#N)cc(C(F)(F)F)c2C#N)c(C#N)c1C#N
InChIInChI=1S/C31H5F6N9/c32-30(33,34)27-3-15(6-38)1-18(23(27)11-43)21(9-41)20-5-17(8-40)29(26(14-46)22(20)10-42)25(13-45)19-2-16(7-39)4-28(24(19)12-44)31(35,36)37/h1-5H/b21-20-,29-25-
InChIKeyPJWIRGLSAHKPCX-NBPXMDSUSA-N
XLogP4.27
TPSA214.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(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,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
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690271
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
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
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
(3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690214
(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 169121747
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

Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The IUPAC name of (3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (CID 176690278) is (3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.
What is the SMILES notation for (3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The canonical SMILES for (3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is N#C/C(c1cc(C#N)cc(C(F)(F)F)c1C#N)=c1\cc(C#N)/c(=C(\C#N)c2cc(C#N)cc(C(F)(F)F)c2C#N)c(C#N)c1C#N.
What is the InChIKey of (3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The InChIKey is PJWIRGLSAHKPCX-NBPXMDSUSA-N. The full InChI is InChI=1S/C31H5F6N9/c32-30(33,34)27-3-15(6-38)1-18(23(27)11-43)21(9-41)20-5-17(8-40)29(26(14-46)22(20)10-42)25(13-45)19-2-16(7-39)4-28(24(19)12-44)31(35,36)37/h1-5H/b21-20-,29-25-.
What are the key properties of (3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
(3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile has a molecular weight of 617.43 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is sourced from PubChem (CID 176690278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).