pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C57H22BF20NO2 — CID 139743157

About pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139743157) has the molecular formula C57H22BF20NO2 and a molecular weight of 1143.58 g/mol. Its IUPAC name is pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139743157
• Molecular Formula: C57H22BF20NO2
• Molecular Weight: 1143.58 g/mol
• Exact Mass: 1143.14
• IUPAC Name: pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;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(Oc1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccccc2[n+]1Cc1ccccc1
• InChI: InChI=1S/C33H22NO2.C24BF20/c35-33(29-19-16-23-9-4-5-12-28(23)34(29)21-22-7-2-1-3-8-22)36-30-20-17-26-14-13-24-10-6-11-25-15-18-27(30)32(26)31(24)25;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: SCXXCTVSIZAARX-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.58
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139743157) is pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;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(Oc1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccccc2[n+]1Cc1ccccc1.

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

The InChIKey is SCXXCTVSIZAARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22NO2.C24BF20/c35-33(29-19-16-23-9-4-5-12-28(23)34(29)21-22-7-2-1-3-8-22)36-30-20-17-26-14-13-24-10-6-11-25-15-18-27(30)32(26)31(24)25;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 pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1143.58 g/mol, XLogP of 13.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139743157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).