(3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C48H17BF20N4O3 — CID 139741460

About (3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139741460) has the molecular formula C48H17BF20N4O3 and a molecular weight of 1088.46 g/mol. Its IUPAC name is (3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139741460
• Molecular Formula: C48H17BF20N4O3
• Molecular Weight: 1088.46 g/mol
• Exact Mass: 1088.11
• IUPAC Name: (3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;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.[N-]=[N+]=Nc1cccc(OC(=O)c2ccc3ccccc3[n+]2CC(=O)c2ccccc2)c1
• InChI: InChI=1S/C24BF20.C24H17N4O3/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;25-27-26-19-10-6-11-20(15-19)31-24(30)22-14-13-17-7-4-5-12-21(17)28(22)16-23(29)18-8-2-1-3-9-18/h;1-15H,16H2/q-1;+1
• InChIKey: AGSNDBKWKPHKHZ-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 96.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.46
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139741460) is (3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;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.[N-]=[N+]=Nc1cccc(OC(=O)c2ccc3ccccc3[n+]2CC(=O)c2ccccc2)c1.

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

The InChIKey is AGSNDBKWKPHKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C24H17N4O3/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;25-27-26-19-10-6-11-20(15-19)31-24(30)22-14-13-17-7-4-5-12-21(17)28(22)16-23(29)18-8-2-1-3-9-18/h;1-15H,16H2/q-1;+1.

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

(3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1088.46 g/mol, XLogP of 11.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139741460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).