2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C39H11BBrF20NO — CID 139740184

About 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139740184) has the molecular formula C39H11BBrF20NO and a molecular weight of 980.20 g/mol. Its IUPAC name is 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139740184
• Molecular Formula: C39H11BBrF20NO
• Molecular Weight: 980.20 g/mol
• Exact Mass: 978.98
• IUPAC Name: 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Brc1ccc(O[n+]2ccc3ccccc3c2)cc1.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
• InChI: InChI=1S/C24BF20.C15H11BrNO/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;16-14-5-7-15(8-6-14)18-17-10-9-12-3-1-2-4-13(12)11-17/h;1-11H/q-1;+1
• InChIKey: MBEHXDOVELTBEO-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.20
LogP ≤ 5	9.58
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139740184) is 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Brc1ccc(O[n+]2ccc3ccccc3c2)cc1.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.

What is the InChIKey of 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is MBEHXDOVELTBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C15H11BrNO/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;16-14-5-7-15(8-6-14)18-17-10-9-12-3-1-2-4-13(12)11-17/h;1-11H/q-1;+1.

What are the key properties of 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 980.20 g/mol, XLogP of 9.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139740184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).