1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C52H19BF20N2O — CID 139736899

About 1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139736899) has the molecular formula C52H19BF20N2O and a molecular weight of 1078.51 g/mol. Its IUPAC name is 1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139736899
• Molecular Formula: C52H19BF20N2O
• Molecular Weight: 1078.51 g/mol
• Exact Mass: 1078.13
• IUPAC Name: 1-pentacen-6-yl-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)c1c2cc3ccccc3cc2cc2cc3ccccc3cc12
• InChI: InChI=1S/C28H19N2O.C24BF20/c31-27(18-30-11-9-29-10-12-30)28-25-16-21-7-3-1-5-19(21)13-23(25)15-24-14-20-6-2-4-8-22(20)17-26(24)28;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/h1-17H,18H2;/q+1;-1
• InChIKey: FLZAYRFGOOBCBS-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 33.84 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.51
LogP ≤ 5	11.71
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139736899) is 1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-pentacen-6-yl-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)c1c2cc3ccccc3cc2cc2cc3ccccc3cc12.

What is the InChIKey of 1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is FLZAYRFGOOBCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N2O.C24BF20/c31-27(18-30-11-9-29-10-12-30)28-25-16-21-7-3-1-5-19(21)13-23(25)15-24-14-20-6-2-4-8-22(20)17-26(24)28;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/h1-17H,18H2;/q+1;-1.

What are the key properties of 1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1078.51 g/mol, XLogP of 11.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pentacen-6-yl-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139736899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).