cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C43H21BF20N2O3 — CID 139735834

About cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139735834) has the molecular formula C43H21BF20N2O3 and a molecular weight of 1004.42 g/mol. Its IUPAC name is cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139735834
• Molecular Formula: C43H21BF20N2O3
• Molecular Weight: 1004.42 g/mol
• Exact Mass: 1004.13
• IUPAC Name: cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;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+]1ccnc(C(=O)OC2CCCCC2)c1)c1ccccc1
• InChI: InChI=1S/C24BF20.C19H21N2O3/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;22-18(15-7-3-1-4-8-15)14-21-12-11-20-17(13-21)19(23)24-16-9-5-2-6-10-16/h;1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2/q-1;+1
• InChIKey: VDONBMJOYZDIGR-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 60.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.42
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139735834) is cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;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+]1ccnc(C(=O)OC2CCCCC2)c1)c1ccccc1.

What is the InChIKey of cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is VDONBMJOYZDIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C19H21N2O3/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;22-18(15-7-3-1-4-8-15)14-21-12-11-20-17(13-21)19(23)24-16-9-5-2-6-10-16/h;1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2/q-1;+1.

What are the key properties of cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1004.42 g/mol, XLogP of 8.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139735834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).