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

C40H14BF20N — CID 139748267

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

1-benzylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139748267) has the molecular formula C40H14BF20N and a molecular weight of 899.33 g/mol. Its IUPAC name is 1-benzylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-benzylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139748267
• Molecular Formula: C40H14BF20N
• Molecular Weight: 899.33 g/mol
• Exact Mass: 899.09
• IUPAC Name: 1-benzylisoquinolin-2-ium;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.c1ccc(Cc2[nH+]ccc3ccccc23)cc1
• InChI: InChI=1S/C24BF20.C16H13N/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;1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h;1-11H,12H2/q-1;/p+1
• InChIKey: NVVWTXYUCDLCNV-UHFFFAOYSA-O
• XLogP: 9.09
• TPSA: 14.14 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.33
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

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

The IUPAC name of 1-benzylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139748267) is 1-benzylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-benzylisoquinolin-2-ium;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.c1ccc(Cc2[nH+]ccc3ccccc23)cc1.

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

The InChIKey is NVVWTXYUCDLCNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C16H13N/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;1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h;1-11H,12H2/q-1;/p+1.

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

1-benzylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 899.33 g/mol, XLogP of 9.09, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139748267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).