2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C46H17BF20N2O2 — CID 139739648

About 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139739648) has the molecular formula C46H17BF20N2O2 and a molecular weight of 1020.43 g/mol. Its IUPAC name is 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139739648
• Molecular Formula: C46H17BF20N2O2
• Molecular Weight: 1020.43 g/mol
• Exact Mass: 1020.11
• IUPAC Name: 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;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=[N+]([O-])c1cccc(-c2c3ccccc3cc[n+]2Cc2ccccc2)c1
• InChI: InChI=1S/C24BF20.C22H17N2O2/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;25-24(26)20-11-6-10-19(15-20)22-21-12-5-4-9-18(21)13-14-23(22)16-17-7-2-1-3-8-17/h;1-15H,16H2/q-1;+1
• InChIKey: YCTQLVYZGJTVGP-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 47.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.43
LogP ≤ 5	10.60
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139739648) is 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;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=[N+]([O-])c1cccc(-c2c3ccccc3cc[n+]2Cc2ccccc2)c1.

What is the InChIKey of 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is YCTQLVYZGJTVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C22H17N2O2/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;25-24(26)20-11-6-10-19(15-20)22-21-12-5-4-9-18(21)13-14-23(22)16-17-7-2-1-3-8-17/h;1-15H,16H2/q-1;+1.

What are the key properties of 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1020.43 g/mol, XLogP of 10.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-(3-nitrophenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139739648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).