2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C55H22BF20NO2 — CID 139742402

About 2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742402) has the molecular formula C55H22BF20NO2 and a molecular weight of 1119.56 g/mol. Its IUPAC name is 2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742402
• Molecular Formula: C55H22BF20NO2
• Molecular Weight: 1119.56 g/mol
• Exact Mass: 1119.14
• IUPAC Name: 2-(2-phenanthren-9-yloxyquinolin-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(Oc2cc3ccccc3c3ccccc23)ccc2ccccc21)c1ccccc1
• InChI: InChI=1S/C31H22NO2.C24BF20/c33-29(23-11-2-1-3-12-23)21-32-28-17-9-5-10-22(28)18-19-31(32)34-30-20-24-13-4-6-14-25(24)26-15-7-8-16-27(26)30;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/h1-20H,21H2;/q+1;-1
• InChIKey: PZMUUEQTTJDKRH-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.56
LogP ≤ 5	12.95
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742402) is 2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-(2-phenanthren-9-yloxyquinolin-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(Oc2cc3ccccc3c3ccccc23)ccc2ccccc21)c1ccccc1.

What is the InChIKey of 2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is PZMUUEQTTJDKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NO2.C24BF20/c33-29(23-11-2-1-3-12-23)21-32-28-17-9-5-10-22(28)18-19-31(32)34-30-20-24-13-4-6-14-25(24)26-15-7-8-16-27(26)30;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/h1-20H,21H2;/q+1;-1.

What are the key properties of 2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1119.56 g/mol, XLogP of 12.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).