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

C46H22BF20NO2 — CID 139741945

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

2-(2-cyclopentyloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139741945) has the molecular formula C46H22BF20NO2 and a molecular weight of 1011.46 g/mol. Its IUPAC name is 2-(2-cyclopentyloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(2-cyclopentyloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139741945
• Molecular Formula: C46H22BF20NO2
• Molecular Weight: 1011.46 g/mol
• Exact Mass: 1011.14
• IUPAC Name: 2-(2-cyclopentyloxyquinolin-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(OC2CCCC2)ccc2ccccc21)c1ccccc1
• InChI: InChI=1S/C24BF20.C22H22NO2/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;24-21(18-9-2-1-3-10-18)16-23-20-13-7-4-8-17(20)14-15-22(23)25-19-11-5-6-12-19/h;1-4,7-10,13-15,19H,5-6,11-12,16H2/q-1;+1
• InChIKey: KMCUPGDYWHYQHM-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.46
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
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 2-(2-cyclopentyloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(2-cyclopentyloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139741945) is 2-(2-cyclopentyloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-(2-cyclopentyloxyquinolin-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(OC2CCCC2)ccc2ccccc21)c1ccccc1.

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

The InChIKey is KMCUPGDYWHYQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C22H22NO2/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;24-21(18-9-2-1-3-10-18)16-23-20-13-7-4-8-17(20)14-15-22(23)25-19-11-5-6-12-19/h;1-4,7-10,13-15,19H,5-6,11-12,16H2/q-1;+1.

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

2-(2-cyclopentyloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1011.46 g/mol, XLogP of 10.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopentyloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139741945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).