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

C54H40BF20N — CID 139730809

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

1-benzyl-2-(4-dodecylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139730809) has the molecular formula C54H40BF20N and a molecular weight of 1093.69 g/mol. Its IUPAC name is 1-benzyl-2-(4-dodecylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-benzyl-2-(4-dodecylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139730809
• Molecular Formula: C54H40BF20N
• Molecular Weight: 1093.69 g/mol
• Exact Mass: 1093.29
• IUPAC Name: 1-benzyl-2-(4-dodecylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCc1ccc(-c2cccc[n+]2Cc2ccccc2)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/C30H40N.C24BF20/c1-2-3-4-5-6-7-8-9-10-12-17-27-21-23-29(24-22-27)30-20-15-16-25-31(30)26-28-18-13-11-14-19-28;26-5-1(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/h11,13-16,18-25H,2-10,12,17,26H2,1H3;/q+1;-1
• InChIKey: QIXNJQVVNMLMON-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 3.88 Ų
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.69
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzyl-2-(4-dodecylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-benzyl-2-(4-dodecylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139730809) is 1-benzyl-2-(4-dodecylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-benzyl-2-(4-dodecylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCc1ccc(-c2cccc[n+]2Cc2ccccc2)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 1-benzyl-2-(4-dodecylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is QIXNJQVVNMLMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N.C24BF20/c1-2-3-4-5-6-7-8-9-10-12-17-27-21-23-29(24-22-27)30-20-15-16-25-31(30)26-28-18-13-11-14-19-28;26-5-1(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/h11,13-16,18-25H,2-10,12,17,26H2,1H3;/q+1;-1.

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

1-benzyl-2-(4-dodecylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1093.69 g/mol, XLogP of 14.00, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-(4-dodecylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139730809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).