2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C40H13BBrF20N — CID 139739587

About 2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139739587) has the molecular formula C40H13BBrF20N and a molecular weight of 978.23 g/mol. Its IUPAC name is 2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139739587
• Molecular Formula: C40H13BBrF20N
• Molecular Weight: 978.23 g/mol
• Exact Mass: 977.00
• IUPAC Name: 2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Brc1c[n+](Cc2ccccc2)cc2ccccc12.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.C16H13BrN/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;17-16-12-18(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h;1-9,11-12H,10H2/q-1;+1
• InChIKey: UDHUGXXGLZNEQT-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 3.88 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.23
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139739587) is 2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Brc1c[n+](Cc2ccccc2)cc2ccccc12.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-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is UDHUGXXGLZNEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C16H13BrN/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;17-16-12-18(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h;1-9,11-12H,10H2/q-1;+1.

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

2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 978.23 g/mol, XLogP of 9.78, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139739587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).