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

C49H20BF20NO — CID 139742118

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

1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742118) has the molecular formula C49H20BF20NO and a molecular weight of 1029.48 g/mol. Its IUPAC name is 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742118
• Molecular Formula: C49H20BF20NO
• Molecular Weight: 1029.48 g/mol
• Exact Mass: 1029.13
• IUPAC Name: 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;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=Cc1ccccc1)c1ccc2ccccc2[n+]1Cc1ccccc1
• InChI: InChI=1S/C25H20NO.C24BF20/c27-25(18-15-20-9-3-1-4-10-20)24-17-16-22-13-7-8-14-23(22)26(24)19-21-11-5-2-6-12-21;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: SMSHJSUMJLREGO-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.48
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742118) is 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;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=Cc1ccccc1)c1ccc2ccccc2[n+]1Cc1ccccc1.

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

The InChIKey is SMSHJSUMJLREGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20NO.C24BF20/c27-25(18-15-20-9-3-1-4-10-20)24-17-16-22-13-7-8-14-23(22)26(24)19-21-11-5-2-6-12-21;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-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1029.48 g/mol, XLogP of 10.92, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).