(2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile

C27F17N5 — CID 140827234

IUPAC(2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
SMILES[C-]#[N+]/C(=C1C(=C(\C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C/1=C(\C#N)c1nc(F)nc(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C27F17N5/c1-47-23(10-15(30)19(34)12(27(42,43)44)20(35)16(10)31)9-6(7(9)5(3-46)22-21(36)24(37)49-25(38)48-22)4(2-45)8-13(28)17(32)11(26(39,40)41)18(33)14(8)29/b6-4+,7-5-,23-9-
InChIKeyHFJAFOOIPPXKOM-XBZGZYCBSA-N
MW717.30 g/mol
LogP8.64
Rot. Bonds3

About (2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile

(2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 140827234) has the molecular formula C27F17N5 and a molecular weight of 717.30 g/mol. Its IUPAC name is (2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID140827234
Molecular FormulaC27F17N5
Molecular Weight717.30 g/mol
Exact Mass716.99
IUPAC Name(2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
SMILES[C-]#[N+]/C(=C1C(=C(\C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C/1=C(\C#N)c1nc(F)nc(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C27F17N5/c1-47-23(10-15(30)19(34)12(27(42,43)44)20(35)16(10)31)9-6(7(9)5(3-46)22-21(36)24(37)49-25(38)48-22)4(2-45)8-13(28)17(32)11(26(39,40)41)18(33)14(8)29/b6-4+,7-5-,23-9-
InChIKeyHFJAFOOIPPXKOM-XBZGZYCBSA-N
XLogP8.64
TPSA77.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.30
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 76832781
(2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile
CID 123749409
(2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 168854519
2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 158422451
2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile
CID 149355667
2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile
CID 173477283
4-[cyano-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 157336310
2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 174091113
[2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide
CID 140827222
4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 158450436
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 174091107
[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]-triethylazanium
CID 162575893

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of (2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile (CID 140827234) is (2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for (2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for (2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile is [C-]#[N+]/C(=C1C(=C(\C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C/1=C(\C#N)c1nc(F)nc(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of (2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is HFJAFOOIPPXKOM-XBZGZYCBSA-N. The full InChI is InChI=1S/C27F17N5/c1-47-23(10-15(30)19(34)12(27(42,43)44)20(35)16(10)31)9-6(7(9)5(3-46)22-21(36)24(37)49-25(38)48-22)4(2-45)8-13(28)17(32)11(26(39,40)41)18(33)14(8)29/b6-4+,7-5-,23-9-.
What are the key properties of (2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
(2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 717.30 g/mol, XLogP of 8.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 140827234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).