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

C49H19BF20N4O2 — CID 139743176

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

1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139743176) has the molecular formula C49H19BF20N4O2 and a molecular weight of 1086.49 g/mol. Its IUPAC name is 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139743176
• Molecular Formula: C49H19BF20N4O2
• Molecular Weight: 1086.49 g/mol
• Exact Mass: 1086.13
• IUPAC Name: 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;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(C(=O)Cc2ccc3ccccc3[n+]2CC(=O)c2ccccc2)c1
• InChI: InChI=1S/C25H19N4O2.C24BF20/c26-28-27-21-11-6-10-20(15-21)24(30)16-22-14-13-18-7-4-5-12-23(18)29(22)17-25(31)19-8-2-1-3-9-19;26-5-1(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/h1-15H,16-17H2;/q+1;-1
• InChIKey: HNBULHYRZMFZSK-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 86.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.49
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139743176) is 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;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(C(=O)Cc2ccc3ccccc3[n+]2CC(=O)c2ccccc2)c1.

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

The InChIKey is HNBULHYRZMFZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N4O2.C24BF20/c26-28-27-21-11-6-10-20(15-21)24(30)16-22-14-13-18-7-4-5-12-23(18)29(22)17-25(31)19-8-2-1-3-9-19;26-5-1(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/h1-15H,16-17H2;/q+1;-1.

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

1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1086.49 g/mol, XLogP of 11.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139743176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).