tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C42H20BF20NO3 — CID 139730847

About tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139730847) has the molecular formula C42H20BF20NO3 and a molecular weight of 977.40 g/mol. Its IUPAC name is tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139730847
• Molecular Formula: C42H20BF20NO3
• Molecular Weight: 977.40 g/mol
• Exact Mass: 977.12
• IUPAC Name: tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(C)(C)OC(=O)c1cccc[n+]1CC(=O)c1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C24BF20.C18H20NO3/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-18(2,3)22-17(21)15-11-7-8-12-19(15)13-16(20)14-9-5-4-6-10-14/h;4-12H,13H2,1-3H3/q-1;+1
• InChIKey: YGVXKUHAQNSXRT-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 47.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.40
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139730847) is tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)(C)OC(=O)c1cccc[n+]1CC(=O)c1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(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 tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is YGVXKUHAQNSXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H20NO3/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-18(2,3)22-17(21)15-11-7-8-12-19(15)13-16(20)14-9-5-4-6-10-14/h;4-12H,13H2,1-3H3/q-1;+1.

What are the key properties of tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 977.40 g/mol, XLogP of 8.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139730847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).