1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C45H22BF20NO — CID 139740310

About 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139740310) has the molecular formula C45H22BF20NO and a molecular weight of 983.45 g/mol. Its IUPAC name is 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139740310
• Molecular Formula: C45H22BF20NO
• Molecular Weight: 983.45 g/mol
• Exact Mass: 983.15
• IUPAC Name: 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(C)(C)C(=O)c1c2ccccc2cc[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.C21H22NO/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;1-21(2,3)20(23)19-18-12-8-7-11-17(18)13-14-22(19)15-16-9-5-4-6-10-16/h;4-14H,15H2,1-3H3/q-1;+1
• InChIKey: KEKUPDBOWAFPBO-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.45
LogP ≤ 5	10.25
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 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139740310) is 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)(C)C(=O)c1c2ccccc2cc[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 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is KEKUPDBOWAFPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C21H22NO/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;1-21(2,3)20(23)19-18-12-8-7-11-17(18)13-14-22(19)15-16-9-5-4-6-10-16/h;4-14H,15H2,1-3H3/q-1;+1.

What are the key properties of 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 983.45 g/mol, XLogP of 10.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139740310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).