2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C43H16BF20NO3 — CID 139743059

About 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139743059) has the molecular formula C43H16BF20NO3 and a molecular weight of 985.38 g/mol. Its IUPAC name is 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139743059
• Molecular Formula: C43H16BF20NO3
• Molecular Weight: 985.38 g/mol
• Exact Mass: 985.09
• IUPAC Name: 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: 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.O=C(O)Cc1ccc2ccccc2[n+]1CC(=O)c1ccccc1
• InChI: InChI=1S/C24BF20.C19H15NO3/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;21-18(15-7-2-1-3-8-15)13-20-16(12-19(22)23)11-10-14-6-4-5-9-17(14)20/h;1-11H,12-13H2/q-1;/p+1
• InChIKey: UBJZRIDNDIYAHQ-UHFFFAOYSA-O
• XLogP: 8.48
• TPSA: 58.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.38
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
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 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139743059) is 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is 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.O=C(O)Cc1ccc2ccccc2[n+]1CC(=O)c1ccccc1.

What is the InChIKey of 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is UBJZRIDNDIYAHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C19H15NO3/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;21-18(15-7-2-1-3-8-15)13-20-16(12-19(22)23)11-10-14-6-4-5-9-17(14)20/h;1-11H,12-13H2/q-1;/p+1.

What are the key properties of 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 985.38 g/mol, XLogP of 8.48, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139743059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).