2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C55H40BF20NO — CID 139732394

About 2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139732394) has the molecular formula C55H40BF20NO and a molecular weight of 1121.70 g/mol. Its IUPAC name is 2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139732394
• Molecular Formula: C55H40BF20NO
• Molecular Weight: 1121.70 g/mol
• Exact Mass: 1121.29
• IUPAC Name: 2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCc1ccc(-c2cccc[n+]2CC(=O)c2ccccc2)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/C31H40NO.C24BF20/c1-2-3-4-5-6-7-8-9-10-12-17-27-21-23-28(24-22-27)30-20-15-16-25-32(30)26-31(33)29-18-13-11-14-19-29;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: LCFURRCMESVGCM-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.70
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139732394) is 2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCc1ccc(-c2cccc[n+]2CC(=O)c2ccccc2)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 2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is LCFURRCMESVGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40NO.C24BF20/c1-2-3-4-5-6-7-8-9-10-12-17-27-21-23-28(24-22-27)30-20-15-16-25-32(30)26-31(33)29-18-13-11-14-19-29;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 2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1121.70 g/mol, XLogP of 13.83, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139732394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).