2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C46H17BF20N2O2 — CID 139736737

About 2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139736737) has the molecular formula C46H17BF20N2O2 and a molecular weight of 1020.43 g/mol. Its IUPAC name is 2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139736737
• Molecular Formula: C46H17BF20N2O2
• Molecular Weight: 1020.43 g/mol
• Exact Mass: 1020.11
• IUPAC Name: 2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;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+]1ccncc1Oc1cc2cccccc-2c1)c1ccccc1
• InChI: InChI=1S/C24BF20.C22H17N2O2/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;25-21(17-7-3-1-4-8-17)16-24-12-11-23-15-22(24)26-20-13-18-9-5-2-6-10-19(18)14-20/h;1-15H,16H2/q-1;+1
• InChIKey: QHQIHZMWHBFCCA-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 43.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.43
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139736737) is 2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;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+]1ccncc1Oc1cc2cccccc-2c1)c1ccccc1.

What is the InChIKey of 2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is QHQIHZMWHBFCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C22H17N2O2/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;25-21(17-7-3-1-4-8-17)16-24-12-11-23-15-22(24)26-20-13-18-9-5-2-6-10-19(18)14-20/h;1-15H,16H2/q-1;+1.

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

2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1020.43 g/mol, XLogP of 10.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139736737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).