1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C38H9BF26N2O — CID 139737393

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139737393) has the molecular formula C38H9BF26N2O and a molecular weight of 1014.26 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139737393
• Molecular Formula: C38H9BF26N2O
• Molecular Weight: 1014.26 g/mol
• Exact Mass: 1014.04
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: 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.O=C(C[n+]1ccncc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24BF20.C14H9F6N2O/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;15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)12(23)8-22-3-1-21-2-4-22/h;1-7H,8H2/q-1;+1
• InChIKey: OXICXAOCVISHRN-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 33.84 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.26
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139737393) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is 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.O=C(C[n+]1ccncc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is OXICXAOCVISHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C14H9F6N2O/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;15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)12(23)8-22-3-1-21-2-4-22/h;1-7H,8H2/q-1;+1.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1014.26 g/mol, XLogP of 9.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139737393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).