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

C26H7BF15N — CID 100963419

IUPACtris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide
SMILESFc1c(F)c(F)c([B-]([N+]#CCc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C26H7BF15N/c28-12-9(13(29)19(35)24(40)18(12)34)27(43-7-6-8-4-2-1-3-5-8,10-14(30)20(36)25(41)21(37)15(10)31)11-16(32)22(38)26(42)23(39)17(11)33/h1-5H,6H2
InChIKeyOEZQOIOUMGWHKR-UHFFFAOYSA-N
MW629.13 g/mol
LogP6.32
Rot. Bonds4

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

tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide (PubChem CID 100963419) has the molecular formula C26H7BF15N and a molecular weight of 629.13 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide
PubChem CID100963419
Molecular FormulaC26H7BF15N
Molecular Weight629.13 g/mol
Exact Mass629.04
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide
SMILESFc1c(F)c(F)c([B-]([N+]#CCc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C26H7BF15N/c28-12-9(13(29)19(35)24(40)18(12)34)27(43-7-6-8-4-2-1-3-5-8,10-14(30)20(36)25(41)21(37)15(10)31)11-16(32)22(38)26(42)23(39)17(11)33/h1-5H,6H2
InChIKeyOEZQOIOUMGWHKR-UHFFFAOYSA-N
XLogP6.32
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.13
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2-cyanoethylidyneazaniumyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139096387
(benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139129604
2-phenylethylidynerhenium
CID 15769334
1-benzylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139748267
CID 139733382
CID 139733382
CID 177494540
CID 177494540
sodium (2,3,4,5,6-pentafluorophenyl)-triphenylboranuide
CID 139835857
1-benzyl-2-fluoropyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732504
tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide
CID 102345548
iodobenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 22222054
benzyl-tris(2,3,4,5,6-pentafluorophenyl)plumbane
CID 134904859
1-benzyl-2-bromopyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732255

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide (CID 100963419) is tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide is Fc1c(F)c(F)c([B-]([N+]#CCc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide?
The InChIKey is OEZQOIOUMGWHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H7BF15N/c28-12-9(13(29)19(35)24(40)18(12)34)27(43-7-6-8-4-2-1-3-5-8,10-14(30)20(36)25(41)21(37)15(10)31)11-16(32)22(38)26(42)23(39)17(11)33/h1-5H,6H2.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide has a molecular weight of 629.13 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide is sourced from PubChem (CID 100963419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).