(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile

C27H5F12N7 — CID 176690271

IUPAC(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1)=c1/c(C#N)c/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2)c(C#N)c1C#N
InChIInChI=1S/C27H5F12N7/c28-24(29,30)19-2-11(3-20(45-19)25(31,32)33)15(7-41)14-1-13(6-40)23(18(10-44)17(14)9-43)16(8-42)12-4-21(26(34,35)36)46-22(5-12)27(37,38)39/h1-5H/b15-14-,23-16+
InChIKeyRHKIDCCMDNZSJM-IDUDUSBXSA-N
MW655.36 g/mol
LogP5.61
Rot. Bonds2

About (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile

(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (PubChem CID 176690271) has the molecular formula C27H5F12N7 and a molecular weight of 655.36 g/mol. Its IUPAC name is (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
PubChem CID176690271
Molecular FormulaC27H5F12N7
Molecular Weight655.36 g/mol
Exact Mass655.04
IUPAC Name(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1)=c1/c(C#N)c/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2)c(C#N)c1C#N
InChIInChI=1S/C27H5F12N7/c28-24(29,30)19-2-11(3-20(45-19)25(31,32)33)15(7-41)14-1-13(6-40)23(18(10-44)17(14)9-43)16(8-42)12-4-21(26(34,35)36)46-22(5-12)27(37,38)39/h1-5H/b15-14-,23-16+
InChIKeyRHKIDCCMDNZSJM-IDUDUSBXSA-N
XLogP5.61
TPSA144.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.36
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690171
(3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690214
(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
(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
(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,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690207
(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,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[[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)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690304

Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The IUPAC name of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (CID 176690271) is (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.
What is the SMILES notation for (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The canonical SMILES for (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is N#C/C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1)=c1/c(C#N)c/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2)c(C#N)c1C#N.
What is the InChIKey of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The InChIKey is RHKIDCCMDNZSJM-IDUDUSBXSA-N. The full InChI is InChI=1S/C27H5F12N7/c28-24(29,30)19-2-11(3-20(45-19)25(31,32)33)15(7-41)14-1-13(6-40)23(18(10-44)17(14)9-43)16(8-42)12-4-21(26(34,35)36)46-22(5-12)27(37,38)39/h1-5H/b15-14-,23-16+.
What are the key properties of (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile has a molecular weight of 655.36 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is sourced from PubChem (CID 176690271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).