2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C21H2BF15N2 — CID 139096387

IUPAC2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESN#CCC#[N+][B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H2BF15N2/c23-7-4(8(24)14(30)19(35)13(7)29)22(39-3-1-2-38,5-9(25)15(31)20(36)16(32)10(5)26)6-11(27)17(33)21(37)18(34)12(6)28/h1H2
InChIKeySATVUCYNMLJTEU-UHFFFAOYSA-N
MW578.04 g/mol
LogP4.99
Rot. Bonds3

About 2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139096387) has the molecular formula C21H2BF15N2 and a molecular weight of 578.04 g/mol. Its IUPAC name is 2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139096387
Molecular FormulaC21H2BF15N2
Molecular Weight578.04 g/mol
Exact Mass578.01
IUPAC Name2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESN#CCC#[N+][B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H2BF15N2/c23-7-4(8(24)14(30)19(35)13(7)29)22(39-3-1-2-38,5-9(25)15(31)20(36)16(32)10(5)26)6-11(27)17(33)21(37)18(34)12(6)28/h1H2
InChIKeySATVUCYNMLJTEU-UHFFFAOYSA-N
XLogP4.99
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.04
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide
CID 100963419
lithium dicyano-fluoro-(2,3,4,5,6-pentafluorophenyl)boranuide
CID 89251187
pyridin-1-ium-4-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 22676427
tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide
CID 102468820
2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
CID 87620295
6-(cyanomethyl)-2,3-difluorobenzonitrile
CID 119021855
tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 173148126
dilithium;pentakis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 173034604
ruthenium(2+);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 140502353
2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
2-(2,3,4,5,6-pentafluoroanilino)acetonitrile
CID 115564372
(2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139727973

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139096387) is 2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is N#CCC#[N+][B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is SATVUCYNMLJTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H2BF15N2/c23-7-4(8(24)14(30)19(35)13(7)29)22(39-3-1-2-38,5-9(25)15(31)20(36)16(32)10(5)26)6-11(27)17(33)21(37)18(34)12(6)28/h1H2.
What are the key properties of 2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 578.04 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139096387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).