2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C50H19BF20N2O2 — CID 139737723

About 2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139737723) has the molecular formula C50H19BF20N2O2 and a molecular weight of 1070.49 g/mol. Its IUPAC name is 2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139737723
• Molecular Formula: C50H19BF20N2O2
• Molecular Weight: 1070.49 g/mol
• Exact Mass: 1070.12
• IUPAC Name: 2-(3-phenanthren-9-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+]1ccnc(Oc2cc3ccccc3c3ccccc23)c1)c1ccccc1
• InChI: InChI=1S/C26H19N2O2.C24BF20/c29-24(19-8-2-1-3-9-19)17-28-15-14-27-26(18-28)30-25-16-20-10-4-5-11-21(20)22-12-6-7-13-23(22)25;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/h1-16,18H,17H2;/q+1;-1
• InChIKey: RSZYQEYTCLMHRK-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 43.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.49
LogP ≤ 5	11.20
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139737723) is 2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-(3-phenanthren-9-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+]1ccnc(Oc2cc3ccccc3c3ccccc23)c1)c1ccccc1.

What is the InChIKey of 2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is RSZYQEYTCLMHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O2.C24BF20/c29-24(19-8-2-1-3-9-19)17-28-15-14-27-26(18-28)30-25-16-20-10-4-5-11-21(20)22-12-6-7-13-23(22)25;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/h1-16,18H,17H2;/q+1;-1.

What are the key properties of 2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1070.49 g/mol, XLogP of 11.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139737723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).