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

C49H20BF20NO2S — CID 139739449

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

2-(2-phenacylisoquinolin-2-ium-1-yl)-1-(2-sulfanylphenyl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139739449) has the molecular formula C49H20BF20NO2S and a molecular weight of 1077.54 g/mol. Its IUPAC name is 2-(2-phenacylisoquinolin-2-ium-1-yl)-1-(2-sulfanylphenyl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(2-phenacylisoquinolin-2-ium-1-yl)-1-(2-sulfanylphenyl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139739449
• Molecular Formula: C49H20BF20NO2S
• Molecular Weight: 1077.54 g/mol
• Exact Mass: 1077.10
• IUPAC Name: 2-(2-phenacylisoquinolin-2-ium-1-yl)-1-(2-sulfanylphenyl)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.O=C(C[n+]1ccc2ccccc2c1CC(=O)c1ccccc1S)c1ccccc1
• InChI: InChI=1S/C25H19NO2S.C24BF20/c27-23(21-12-6-7-13-25(21)29)16-22-20-11-5-4-8-18(20)14-15-26(22)17-24(28)19-9-2-1-3-10-19;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/p+1
• InChIKey: WZGCDQUDOFIAMO-UHFFFAOYSA-O
• XLogP: 10.57
• TPSA: 38.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.54
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenacylisoquinolin-2-ium-1-yl)-1-(2-sulfanylphenyl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(2-phenacylisoquinolin-2-ium-1-yl)-1-(2-sulfanylphenyl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139739449) is 2-(2-phenacylisoquinolin-2-ium-1-yl)-1-(2-sulfanylphenyl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-(2-phenacylisoquinolin-2-ium-1-yl)-1-(2-sulfanylphenyl)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.O=C(C[n+]1ccc2ccccc2c1CC(=O)c1ccccc1S)c1ccccc1.

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

The InChIKey is WZGCDQUDOFIAMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19NO2S.C24BF20/c27-23(21-12-6-7-13-25(21)29)16-22-20-11-5-4-8-18(20)14-15-26(22)17-24(28)19-9-2-1-3-10-19;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/p+1.

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

2-(2-phenacylisoquinolin-2-ium-1-yl)-1-(2-sulfanylphenyl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1077.54 g/mol, XLogP of 10.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-phenacylisoquinolin-2-ium-1-yl)-1-(2-sulfanylphenyl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139739449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).