2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C75H85BF20N2O — CID 139744332

About 2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139744332) has the molecular formula C75H85BF20N2O and a molecular weight of 1421.29 g/mol. Its IUPAC name is 2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139744332
• Molecular Formula: C75H85BF20N2O
• Molecular Weight: 1421.29 g/mol
• Exact Mass: 1420.64
• IUPAC Name: 2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCCc1cccc2c1[nH]c(CCCCCCCCCCCCCCCCCC)[n+]2CC(=O)c1ccccc1.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/C51H84N2O.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-41-47-42-38-43-48-51(47)52-50(53(48)45-49(54)46-39-35-33-36-40-46)44-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h33,35-36,38-40,42-43H,3-32,34,37,41,44-45H2,1-2H3;/q;-1/p+1
• InChIKey: KMFLBSFTIHVRPM-UHFFFAOYSA-O
• XLogP: 21.79
• TPSA: 36.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 41
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1421.29
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	1
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-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139744332) is 2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCCc1cccc2c1[nH]c(CCCCCCCCCCCCCCCCCC)[n+]2CC(=O)c1ccccc1.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-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is KMFLBSFTIHVRPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H84N2O.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-41-47-42-38-43-48-51(47)52-50(53(48)45-49(54)46-39-35-33-36-40-46)44-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h33,35-36,38-40,42-43H,3-32,34,37,41,44-45H2,1-2H3;/q;-1/p+1.

What are the key properties of 2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1421.29 g/mol, XLogP of 21.79, 41 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioctadecyl-3H-benzimidazol-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139744332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).