methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C43H16BF20NO3 — CID 139742698

About methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742698) has the molecular formula C43H16BF20NO3 and a molecular weight of 985.38 g/mol. Its IUPAC name is methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742698
• Molecular Formula: C43H16BF20NO3
• Molecular Weight: 985.38 g/mol
• Exact Mass: 985.09
• IUPAC Name: methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: COC(=O)c1ccc(C(=O)C[n+]2cccc3ccccc32)cc1.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.C19H16NO3/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;1-23-19(22)16-10-8-15(9-11-16)18(21)13-20-12-4-6-14-5-2-3-7-17(14)20/h;2-12H,13H2,1H3/q-1;+1
• InChIKey: TXUXRHQOHOEDAN-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 47.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.38
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742698) is methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is COC(=O)c1ccc(C(=O)C[n+]2cccc3ccccc32)cc1.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 methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is TXUXRHQOHOEDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C19H16NO3/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;1-23-19(22)16-10-8-15(9-11-16)18(21)13-20-12-4-6-14-5-2-3-7-17(14)20/h;2-12H,13H2,1H3/q-1;+1.

What are the key properties of methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 985.38 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).