1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C43H13BF23NO — CID 139740174

About 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139740174) has the molecular formula C43H13BF23NO and a molecular weight of 1007.35 g/mol. Its IUPAC name is 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139740174
• Molecular Formula: C43H13BF23NO
• Molecular Weight: 1007.35 g/mol
• Exact Mass: 1007.07
• IUPAC Name: 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-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.O=C(C[n+]1ccc2ccccc2c1C(F)=C(F)F)c1ccccc1
• InChI: InChI=1S/C24BF20.C19H13F3NO/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;20-17(19(21)22)18-15-9-5-4-6-13(15)10-11-23(18)12-16(24)14-7-2-1-3-8-14/h;1-11H,12H2/q-1;+1
• InChIKey: OAVVBQWLFNYSDD-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.35
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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'}

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139740174) is 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-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.O=C(C[n+]1ccc2ccccc2c1C(F)=C(F)F)c1ccccc1.

What is the InChIKey of 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is OAVVBQWLFNYSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C19H13F3NO/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;20-17(19(21)22)18-15-9-5-4-6-13(15)10-11-23(18)12-16(24)14-7-2-1-3-8-14/h;1-11H,12H2/q-1;+1.

What are the key properties of 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1007.35 g/mol, XLogP of 10.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139740174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).