tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide

C22H9BF15N — CID 10886386

IUPACtris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[NH+]2CCCC2)c(F)c1F
InChIInChI=1S/C22H9BF15N/c24-8-5(9(25)15(31)20(36)14(8)30)23(39-3-1-2-4-39,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h39H,1-4H2
InChIKeyIEFLIDIJNBCMPK-UHFFFAOYSA-N
MW583.10 g/mol
LogP3.42
Rot. Bonds4

About tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide

tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide (PubChem CID 10886386) has the molecular formula C22H9BF15N and a molecular weight of 583.10 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide
PubChem CID10886386
Molecular FormulaC22H9BF15N
Molecular Weight583.10 g/mol
Exact Mass583.06
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[NH+]2CCCC2)c(F)c1F
InChIInChI=1S/C22H9BF15N/c24-8-5(9(25)15(31)20(36)14(8)30)23(39-3-1-2-4-39,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h39H,1-4H2
InChIKeyIEFLIDIJNBCMPK-UHFFFAOYSA-N
XLogP3.42
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.10
LogP ≤ 53.42
H-Bond Donors ≤ 51
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

Bis(pentafluorophenyl)(n-pyrrolidinyl)borane
CID 90716556
bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide
CID 139043128
2,6-Dimethylpiperidinium tris(perfluorophenyl)borohydride
CID 139097345
Tri-n-butylammonium tetrakis(pentafluorophenyl)borate
CID 11814877
Cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139120957
Tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide
CID 10886387
2-(Tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 15466118
Dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 18629591
Dipropylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 21880344
Methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium
CID 23497991
1-Methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87216249
Diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87778119

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide (CID 10886386) is tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[NH+]2CCCC2)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide?
The InChIKey is IEFLIDIJNBCMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9BF15N/c24-8-5(9(25)15(31)20(36)14(8)30)23(39-3-1-2-4-39,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h39H,1-4H2.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide?
tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide has a molecular weight of 583.10 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide is sourced from PubChem (CID 10886386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).