(3-nitrophenyl) 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C42H14BF20N3O4 — CID 139737623

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

(3-nitrophenyl) 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139737623) has the molecular formula C42H14BF20N3O4 and a molecular weight of 1015.36 g/mol. Its IUPAC name is (3-nitrophenyl) 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (3-nitrophenyl) 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139737623
• Molecular Formula: C42H14BF20N3O4
• Molecular Weight: 1015.36 g/mol
• Exact Mass: 1015.08
• IUPAC Name: (3-nitrophenyl) 4-benzylpyrazin-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(Oc1cccc([N+](=O)[O-])c1)c1c[n+](Cc2ccccc2)ccn1
• InChI: InChI=1S/C24BF20.C18H14N3O4/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(25-16-8-4-7-15(11-16)21(23)24)17-13-20(10-9-19-17)12-14-5-2-1-3-6-14/h;1-11,13H,12H2/q-1;+1
• InChIKey: CHTDXJHUQICHGA-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 86.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.36
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (3-nitrophenyl) 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139737623) is (3-nitrophenyl) 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (3-nitrophenyl) 4-benzylpyrazin-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(Oc1cccc([N+](=O)[O-])c1)c1c[n+](Cc2ccccc2)ccn1.

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

The InChIKey is CHTDXJHUQICHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H14N3O4/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(25-16-8-4-7-15(11-16)21(23)24)17-13-20(10-9-19-17)12-14-5-2-1-3-6-14/h;1-11,13H,12H2/q-1;+1.

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

(3-nitrophenyl) 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1015.36 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-nitrophenyl) 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139737623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).