1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide

C28H23BF15N — CID 139097347

IUPAC1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[NH+]1C(C)(C)CCCC1(C)C.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18HBF15.C10H21N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-9(2)7-6-8-10(3,4)11(9)5/h19H;6-8H2,1-5H3/q-1;/p+1
InChIKeyIXCFQAPOIBLNHW-UHFFFAOYSA-O
MW669.28 g/mol
LogP5.26
Rot. Bonds3

About 1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide

1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139097347) has the molecular formula C28H23BF15N and a molecular weight of 669.28 g/mol. Its IUPAC name is 1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139097347
Molecular FormulaC28H23BF15N
Molecular Weight669.28 g/mol
Exact Mass669.17
IUPAC Name1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[NH+]1C(C)(C)CCCC1(C)C.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18HBF15.C10H21N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-9(2)7-6-8-10(3,4)11(9)5/h19H;6-8H2,1-5H3/q-1;/p+1
InChIKeyIXCFQAPOIBLNHW-UHFFFAOYSA-O
XLogP5.26
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.28
LogP ≤ 55.26
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 1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139097347) is 1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is C[NH+]1C(C)(C)CCCC1(C)C.Fc1c(F)c(F)c([BH-](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 1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is IXCFQAPOIBLNHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18HBF15.C10H21N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-9(2)7-6-8-10(3,4)11(9)5/h19H;6-8H2,1-5H3/q-1;/p+1.
What are the key properties of 1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 669.28 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,6,6-pentamethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139097347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).