propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C44H20BF20NO2 — CID 139740370

About propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139740370) has the molecular formula C44H20BF20NO2 and a molecular weight of 985.42 g/mol. Its IUPAC name is propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139740370
• Molecular Formula: C44H20BF20NO2
• Molecular Weight: 985.42 g/mol
• Exact Mass: 985.13
• IUPAC Name: propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(C)OC(=O)c1ccc(C[n+]2ccc3ccccc3c2)cc1.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
• InChI: InChI=1S/C24BF20.C20H20NO2/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;1-15(2)23-20(22)18-9-7-16(8-10-18)13-21-12-11-17-5-3-4-6-19(17)14-21/h;3-12,14-15H,13H2,1-2H3/q-1;+1
• InChIKey: KVIJJIAQVKUFHF-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.42
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139740370) is propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)OC(=O)c1ccc(C[n+]2ccc3ccccc3c2)cc1.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.

What is the InChIKey of propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is KVIJJIAQVKUFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C20H20NO2/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;1-15(2)23-20(22)18-9-7-16(8-10-18)13-21-12-11-17-5-3-4-6-19(17)14-21/h;3-12,14-15H,13H2,1-2H3/q-1;+1.

What are the key properties of propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 985.42 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(isoquinolin-2-ium-2-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139740370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).