bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide

C24H26BF10N — CID 139124705

IUPACbis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide
SMILESCC1(C)CCCC(C)(C)[NH+]1CCC[BH-](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H25BF10N/c1-23(2)7-5-8-24(3,4)36(23)10-6-9-25(11-13(26)17(30)21(34)18(31)14(11)27)12-15(28)19(32)22(35)20(33)16(12)29/h25H,5-10H2,1-4H3/q-1/p+1
InChIKeyJPZVGOFZTHNCJO-UHFFFAOYSA-O
MW529.27 g/mol
LogP4.43
Rot. Bonds6

About bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide

bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide (PubChem CID 139124705) has the molecular formula C24H26BF10N and a molecular weight of 529.27 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide
PubChem CID139124705
Molecular FormulaC24H26BF10N
Molecular Weight529.27 g/mol
Exact Mass529.20
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide
SMILESCC1(C)CCCC(C)(C)[NH+]1CCC[BH-](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H25BF10N/c1-23(2)7-5-8-24(3,4)36(23)10-6-9-25(11-13(26)17(30)21(34)18(31)14(11)27)12-15(28)19(32)22(35)20(33)16(12)29/h25H,5-10H2,1-4H3/q-1/p+1
InChIKeyJPZVGOFZTHNCJO-UHFFFAOYSA-O
XLogP4.43
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.27
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide (CID 139124705) is bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide is CC1(C)CCCC(C)(C)[NH+]1CCC[BH-](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide?
The InChIKey is JPZVGOFZTHNCJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25BF10N/c1-23(2)7-5-8-24(3,4)36(23)10-6-9-25(11-13(26)17(30)21(34)18(31)14(11)27)12-15(28)19(32)22(35)20(33)16(12)29/h25H,5-10H2,1-4H3/q-1/p+1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide?
bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide has a molecular weight of 529.27 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide is sourced from PubChem (CID 139124705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).