1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C55H22BF20NO — CID 139732560

About 1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139732560) has the molecular formula C55H22BF20NO and a molecular weight of 1103.56 g/mol. Its IUPAC name is 1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139732560
• Molecular Formula: C55H22BF20NO
• Molecular Weight: 1103.56 g/mol
• Exact Mass: 1103.15
• IUPAC Name: 1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;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+]1ccccc1-c1c2ccccc2cc2cc3ccccc3cc12)c1ccccc1
• InChI: InChI=1S/C31H22NO.C24BF20/c33-30(22-10-2-1-3-11-22)21-32-17-9-8-16-29(32)31-27-15-7-6-14-25(27)19-26-18-23-12-4-5-13-24(23)20-28(26)31;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/h1-20H,21H2;/q+1;-1
• InChIKey: JFFNBEQRCSDFNG-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.56
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139732560) is 1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;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+]1ccccc1-c1c2ccccc2cc2cc3ccccc3cc12)c1ccccc1.

What is the InChIKey of 1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is JFFNBEQRCSDFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NO.C24BF20/c33-30(22-10-2-1-3-11-22)21-32-17-9-8-16-29(32)31-27-15-7-6-14-25(27)19-26-18-23-12-4-5-13-24(23)20-28(26)31;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/h1-20H,21H2;/q+1;-1.

What are the key properties of 1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1103.56 g/mol, XLogP of 12.83, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-(2-tetracen-5-ylpyridin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139732560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).