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

C42H14BBr2F20N — CID 139738970

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

2-benzyl-1-(2,2-dibromoethenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139738970) has the molecular formula C42H14BBr2F20N and a molecular weight of 1083.16 g/mol. Its IUPAC name is 2-benzyl-1-(2,2-dibromoethenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-benzyl-1-(2,2-dibromoethenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139738970
• Molecular Formula: C42H14BBr2F20N
• Molecular Weight: 1083.16 g/mol
• Exact Mass: 1080.93
• IUPAC Name: 2-benzyl-1-(2,2-dibromoethenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: BrC(Br)=Cc1c2ccccc2cc[n+]1Cc1ccccc1.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.C18H14Br2N/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;19-18(20)12-17-16-9-5-4-8-15(16)10-11-21(17)13-14-6-2-1-3-7-14/h;1-12H,13H2/q-1;+1
• InChIKey: NHGFUAHVQNUZPE-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 3.88 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.16
LogP ≤ 5	11.11
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-1-(2,2-dibromoethenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-benzyl-1-(2,2-dibromoethenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139738970) is 2-benzyl-1-(2,2-dibromoethenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-benzyl-1-(2,2-dibromoethenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is BrC(Br)=Cc1c2ccccc2cc[n+]1Cc1ccccc1.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-1-(2,2-dibromoethenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is NHGFUAHVQNUZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H14Br2N/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;19-18(20)12-17-16-9-5-4-8-15(16)10-11-21(17)13-14-6-2-1-3-7-14/h;1-12H,13H2/q-1;+1.

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

2-benzyl-1-(2,2-dibromoethenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1083.16 g/mol, XLogP of 11.11, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-(2,2-dibromoethenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139738970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).