[(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

C26H15BF14N3+ — CID 162575893

IUPAC[(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
SMILESCC[N+](CC)(CC)C1=C(B(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)/C1=C(/C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C26H15BF14N3/c1-4-44(5-2,6-3)24-10(9(7-42)11-16(28)18(30)12(25(36,37)38)19(31)17(11)29)14(24)27(8-43)15-22(34)20(32)13(26(39,40)41)21(33)23(15)35/h4-6H2,1-3H3/q+1/b10-9+
InChIKeyIOGOTHJSNPZWNM-MDZDMXLPSA-N
MW646.21 g/mol
LogP7.26
Rot. Bonds7

About [(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

[(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 (PubChem CID 162575893) has the molecular formula C26H15BF14N3+ and a molecular weight of 646.21 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162575893
Molecular FormulaC26H15BF14N3+
Molecular Weight646.21 g/mol
Exact Mass646.11
IUPAC Name[(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
SMILESCC[N+](CC)(CC)C1=C(B(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)/C1=C(/C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C26H15BF14N3/c1-4-44(5-2,6-3)24-10(9(7-42)11-16(28)18(30)12(25(36,37)38)19(31)17(11)29)14(24)27(8-43)15-22(34)20(32)13(26(39,40)41)21(33)23(15)35/h4-6H2,1-3H3/q+1/b10-9+
InChIKeyIOGOTHJSNPZWNM-MDZDMXLPSA-N
XLogP7.26
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.21
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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
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
triethyl-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]azanium
CID 158335368
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
[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
(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
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
(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile
CID 176690096
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 157157959
4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 59575031

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[N+](CC)(CC)C1=C(B(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)/C1=C(/C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of [(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?
The InChIKey is IOGOTHJSNPZWNM-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H15BF14N3/c1-4-44(5-2,6-3)24-10(9(7-42)11-16(28)18(30)12(25(36,37)38)19(31)17(11)29)14(24)27(8-43)15-22(34)20(32)13(26(39,40)41)21(33)23(15)35/h4-6H2,1-3H3/q+1/b10-9+.
What are the key properties of [(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?
[(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 has a molecular weight of 646.21 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162575893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).