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

C49H22BF20NO2 — CID 139742947

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

(2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742947) has the molecular formula C49H22BF20NO2 and a molecular weight of 1047.49 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742947
• Molecular Formula: C49H22BF20NO2
• Molecular Weight: 1047.49 g/mol
• Exact Mass: 1047.14
• IUPAC Name: (2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Cc1ccc(C)c(OC(=O)c2ccc3ccccc3[n+]2Cc2ccccc2)c1.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/C25H22NO2.C24BF20/c1-18-12-13-19(2)24(16-18)28-25(27)23-15-14-21-10-6-7-11-22(21)26(23)17-20-8-4-3-5-9-20;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/h3-16H,17H2,1-2H3;/q+1;-1
• InChIKey: YVTVFXNKAAUDEJ-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.49
LogP ≤ 5	10.86
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742947) is (2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1ccc(C)c(OC(=O)c2ccc3ccccc3[n+]2Cc2ccccc2)c1.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 (2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is YVTVFXNKAAUDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NO2.C24BF20/c1-18-12-13-19(2)24(16-18)28-25(27)23-15-14-21-10-6-7-11-22(21)26(23)17-20-8-4-3-5-9-20;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/h3-16H,17H2,1-2H3;/q+1;-1.

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

(2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1047.49 g/mol, XLogP of 10.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).