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

C41H16BF20NO2 — CID 139742476

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

(1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742476) has the molecular formula C41H16BF20NO2 and a molecular weight of 945.36 g/mol. Its IUPAC name is (1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742476
• Molecular Formula: C41H16BF20NO2
• Molecular Weight: 945.36 g/mol
• Exact Mass: 945.10
• IUPAC Name: (1-benzylquinolin-1-ium-2-yl)oxymethanol;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.OCOc1ccc2ccccc2[n+]1Cc1ccccc1
• InChI: InChI=1S/C24BF20.C17H16NO2/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;19-13-20-17-11-10-15-8-4-5-9-16(15)18(17)12-14-6-2-1-3-7-14/h;1-11,19H,12-13H2/q-1;+1
• InChIKey: ZTTZVSWXTPJTFP-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 33.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.36
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742476) is (1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (1-benzylquinolin-1-ium-2-yl)oxymethanol;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.OCOc1ccc2ccccc2[n+]1Cc1ccccc1.

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

The InChIKey is ZTTZVSWXTPJTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C17H16NO2/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;19-13-20-17-11-10-15-8-4-5-9-16(15)18(17)12-14-6-2-1-3-7-14/h;1-11,19H,12-13H2/q-1;+1.

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

(1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 945.36 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).