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

C43H15BF20N2O — CID 139743138

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

3-(1-benzylquinolin-1-ium-2-yl)-3-oxopropanenitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139743138) has the molecular formula C43H15BF20N2O and a molecular weight of 966.38 g/mol. Its IUPAC name is 3-(1-benzylquinolin-1-ium-2-yl)-3-oxopropanenitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 3-(1-benzylquinolin-1-ium-2-yl)-3-oxopropanenitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139743138
• Molecular Formula: C43H15BF20N2O
• Molecular Weight: 966.38 g/mol
• Exact Mass: 966.10
• IUPAC Name: 3-(1-benzylquinolin-1-ium-2-yl)-3-oxopropanenitrile;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.N#CCC(=O)c1ccc2ccccc2[n+]1Cc1ccccc1
• InChI: InChI=1S/C24BF20.C19H15N2O/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;20-13-12-19(22)18-11-10-16-8-4-5-9-17(16)21(18)14-15-6-2-1-3-7-15/h;1-11H,12,14H2/q-1;+1
• InChIKey: VXYGLWUFUABXRB-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 44.74 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.38
LogP ≤ 5	9.12
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(1-benzylquinolin-1-ium-2-yl)-3-oxopropanenitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139743138) is 3-(1-benzylquinolin-1-ium-2-yl)-3-oxopropanenitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 3-(1-benzylquinolin-1-ium-2-yl)-3-oxopropanenitrile;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.N#CCC(=O)c1ccc2ccccc2[n+]1Cc1ccccc1.

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

The InChIKey is VXYGLWUFUABXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C19H15N2O/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;20-13-12-19(22)18-11-10-16-8-4-5-9-17(16)21(18)14-15-6-2-1-3-7-15/h;1-11H,12,14H2/q-1;+1.

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

3-(1-benzylquinolin-1-ium-2-yl)-3-oxopropanenitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 966.38 g/mol, XLogP of 9.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzylquinolin-1-ium-2-yl)-3-oxopropanenitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139743138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).