octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C54H47BF20N2O2 — CID 139736962

About octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139736962) has the molecular formula C54H47BF20N2O2 and a molecular weight of 1146.75 g/mol. Its IUPAC name is octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139736962
• Molecular Formula: C54H47BF20N2O2
• Molecular Weight: 1146.75 g/mol
• Exact Mass: 1146.34
• IUPAC Name: octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C[n+]2ccncc2)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/C30H47N2O2.C24BF20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-34-30(33)29-20-18-28(19-21-29)27-32-24-22-31-23-25-32;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/h18-25H,2-17,26-27H2,1H3;/q+1;-1
• InChIKey: OWSATGKWODGCQP-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 43.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.75
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139736962) is octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C[n+]2ccncc2)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 octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is OWSATGKWODGCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N2O2.C24BF20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-34-30(33)29-20-18-28(19-21-29)27-32-24-22-31-23-25-32;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/h18-25H,2-17,26-27H2,1H3;/q+1;-1.

What are the key properties of octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1146.75 g/mol, XLogP of 13.68, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 4-(pyrazin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139736962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).