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

C48H18BF20NO4 — CID 139739644

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

(4-hydroxyphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139739644) has the molecular formula C48H18BF20NO4 and a molecular weight of 1063.45 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (4-hydroxyphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139739644
• Molecular Formula: C48H18BF20NO4
• Molecular Weight: 1063.45 g/mol
• Exact Mass: 1063.10
• IUPAC Name: (4-hydroxyphenyl) 2-phenacylisoquinolin-2-ium-1-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.O=C(C[n+]1ccc2ccccc2c1C(=O)Oc1ccc(O)cc1)c1ccccc1
• InChI: InChI=1S/C24BF20.C24H17NO4/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;26-19-10-12-20(13-11-19)29-24(28)23-21-9-5-4-6-17(21)14-15-25(23)16-22(27)18-7-2-1-3-8-18/h;1-15H,16H2/q-1;/p+1
• InChIKey: CLNNKZVTHXJLKR-UHFFFAOYSA-O
• XLogP: 9.78
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.45
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4-hydroxyphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139739644) is (4-hydroxyphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (4-hydroxyphenyl) 2-phenacylisoquinolin-2-ium-1-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.O=C(C[n+]1ccc2ccccc2c1C(=O)Oc1ccc(O)cc1)c1ccccc1.

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

The InChIKey is CLNNKZVTHXJLKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C24H17NO4/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;26-19-10-12-20(13-11-19)29-24(28)23-21-9-5-4-6-17(21)14-15-25(23)16-22(27)18-7-2-1-3-8-18/h;1-15H,16H2/q-1;/p+1.

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

(4-hydroxyphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1063.45 g/mol, XLogP of 9.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxyphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139739644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).