1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C36H11BF21N — CID 139732268

About 1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139732268) has the molecular formula C36H11BF21N and a molecular weight of 867.26 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139732268
• Molecular Formula: C36H11BF21N
• Molecular Weight: 867.26 g/mol
• Exact Mass: 867.06
• IUPAC Name: 1-[(3-fluorophenyl)methyl]pyridin-1-ium;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.Fc1cccc(C[n+]2ccccc2)c1
• InChI: InChI=1S/C24BF20.C12H11FN/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;13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h;1-9H,10H2/q-1;+1
• InChIKey: NZUJRHHJPAXXCT-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 3.88 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.26
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139732268) is 1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-[(3-fluorophenyl)methyl]pyridin-1-ium;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.Fc1cccc(C[n+]2ccccc2)c1.

What is the InChIKey of 1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is NZUJRHHJPAXXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C12H11FN/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;13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h;1-9H,10H2/q-1;+1.

What are the key properties of 1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 867.26 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139732268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).