2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C42H15BF20N2O3 — CID 139742018

About 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742018) has the molecular formula C42H15BF20N2O3 and a molecular weight of 986.36 g/mol. Its IUPAC name is 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742018
• Molecular Formula: C42H15BF20N2O3
• Molecular Weight: 986.36 g/mol
• Exact Mass: 986.09
• IUPAC Name: 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;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.O=C(C[n+]1c(C[N+](=O)[O-])ccc2ccccc21)c1ccccc1
• InChI: InChI=1S/C24BF20.C18H15N2O3/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;21-18(15-7-2-1-3-8-15)13-19-16(12-20(22)23)11-10-14-6-4-5-9-17(14)19/h;1-11H,12-13H2/q-1;+1
• InChIKey: LZNBFXWGQVMSNE-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 64.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.36
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742018) is 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;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.O=C(C[n+]1c(C[N+](=O)[O-])ccc2ccccc21)c1ccccc1.

What is the InChIKey of 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is LZNBFXWGQVMSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H15N2O3/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;21-18(15-7-2-1-3-8-15)13-19-16(12-20(22)23)11-10-14-6-4-5-9-17(14)19/h;1-11H,12-13H2/q-1;+1.

What are the key properties of 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 986.36 g/mol, XLogP of 8.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).