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

C50H20BF20N — CID 139742797

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

1-benzyl-2-naphthalen-2-ylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742797) has the molecular formula C50H20BF20N and a molecular weight of 1025.49 g/mol. Its IUPAC name is 1-benzyl-2-naphthalen-2-ylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-benzyl-2-naphthalen-2-ylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742797
• Molecular Formula: C50H20BF20N
• Molecular Weight: 1025.49 g/mol
• Exact Mass: 1025.14
• IUPAC Name: 1-benzyl-2-naphthalen-2-ylquinolin-1-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(C[n+]2c(-c3ccc4ccccc4c3)ccc3ccccc32)cc1
• InChI: InChI=1S/C26H20N.C24BF20/c1-2-8-20(9-3-1)19-27-25-13-7-6-11-22(25)16-17-26(27)24-15-14-21-10-4-5-12-23(21)18-24;26-5-1(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/h1-18H,19H2;/q+1;-1
• InChIKey: SMVPQESHRAQGAE-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 3.88 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.49
LogP ≤ 5	11.84
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-2-naphthalen-2-ylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742797) is 1-benzyl-2-naphthalen-2-ylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-benzyl-2-naphthalen-2-ylquinolin-1-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(C[n+]2c(-c3ccc4ccccc4c3)ccc3ccccc32)cc1.

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

The InChIKey is SMVPQESHRAQGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N.C24BF20/c1-2-8-20(9-3-1)19-27-25-13-7-6-11-22(25)16-17-26(27)24-15-14-21-10-4-5-12-23(21)18-24;26-5-1(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/h1-18H,19H2;/q+1;-1.

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

1-benzyl-2-naphthalen-2-ylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1025.49 g/mol, XLogP of 11.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-naphthalen-2-ylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).