1-phenyl-2-[2-(2-sulfanylphenyl)quinolin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C47H18BF20NOS — CID 139742491

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

1-phenyl-2-[2-(2-sulfanylphenyl)quinolin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742491) has the molecular formula C47H18BF20NOS and a molecular weight of 1035.51 g/mol. Its IUPAC name is 1-phenyl-2-[2-(2-sulfanylphenyl)quinolin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-phenyl-2-[2-(2-sulfanylphenyl)quinolin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742491
• Molecular Formula: C47H18BF20NOS
• Molecular Weight: 1035.51 g/mol
• Exact Mass: 1035.09
• IUPAC Name: 1-phenyl-2-[2-(2-sulfanylphenyl)quinolin-1-ium-1-yl]ethanone;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(-c2ccccc2S)ccc2ccccc21)c1ccccc1
• InChI: InChI=1S/C24BF20.C23H17NOS/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;25-22(18-9-2-1-3-10-18)16-24-20-12-6-4-8-17(20)14-15-21(24)19-11-5-7-13-23(19)26/h;1-15H,16H2/q-1;/p+1
• InChIKey: ASQIDMFGIMPYEM-UHFFFAOYSA-O
• XLogP: 10.81
• TPSA: 20.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.51
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-phenyl-2-[2-(2-sulfanylphenyl)quinolin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742491) is 1-phenyl-2-[2-(2-sulfanylphenyl)quinolin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-phenyl-2-[2-(2-sulfanylphenyl)quinolin-1-ium-1-yl]ethanone;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(-c2ccccc2S)ccc2ccccc21)c1ccccc1.

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

The InChIKey is ASQIDMFGIMPYEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C23H17NOS/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;25-22(18-9-2-1-3-10-18)16-24-20-12-6-4-8-17(20)14-15-21(24)19-11-5-7-13-23(19)26/h;1-15H,16H2/q-1;/p+1.

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

1-phenyl-2-[2-(2-sulfanylphenyl)quinolin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1035.51 g/mol, XLogP of 10.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-[2-(2-sulfanylphenyl)quinolin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).