2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C48H30BF20NO — CID 139740053

About 2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139740053) has the molecular formula C48H30BF20NO and a molecular weight of 1027.55 g/mol. Its IUPAC name is 2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139740053
• Molecular Formula: C48H30BF20NO
• Molecular Weight: 1027.55 g/mol
• Exact Mass: 1027.21
• IUPAC Name: 2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCOc1c2ccccc2cc[n+]1Cc1ccccc1.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.C24H30NO/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;1-2-3-4-5-6-12-19-26-24-23-16-11-10-15-22(23)17-18-25(24)20-21-13-8-7-9-14-21/h;7-11,13-18H,2-6,12,19-20H2,1H3/q-1;+1
• InChIKey: CZGQZFUZVIQRQE-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.55
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139740053) is 2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCOc1c2ccccc2cc[n+]1Cc1ccccc1.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 2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is CZGQZFUZVIQRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C24H30NO/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;1-2-3-4-5-6-12-19-26-24-23-16-11-10-15-22(23)17-18-25(24)20-21-13-8-7-9-14-21/h;7-11,13-18H,2-6,12,19-20H2,1H3/q-1;+1.

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

2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1027.55 g/mol, XLogP of 11.76, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-octoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139740053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).