1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C42H16BF20NO2 — CID 139742230

About 1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742230) has the molecular formula C42H16BF20NO2 and a molecular weight of 957.37 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742230
• Molecular Formula: C42H16BF20NO2
• Molecular Weight: 957.37 g/mol
• Exact Mass: 957.10
• IUPAC Name: 1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: COc1ccc(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.C18H16NO2/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;1-21-16-10-8-15(9-11-16)18(20)13-19-12-4-6-14-5-2-3-7-17(14)19/h;2-12H,13H2,1H3/q-1;+1
• InChIKey: RBNAVCCZEGCDPK-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.37
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742230) is 1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is COc1ccc(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 1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is RBNAVCCZEGCDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H16NO2/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;1-21-16-10-8-15(9-11-16)18(20)13-19-12-4-6-14-5-2-3-7-17(14)19/h;2-12H,13H2,1H3/q-1;+1.

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

1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 957.37 g/mol, XLogP of 8.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).