1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C42H15BF20N2O2 — CID 139731703

About 1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139731703) has the molecular formula C42H15BF20N2O2 and a molecular weight of 970.37 g/mol. Its IUPAC name is 1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139731703
• Molecular Formula: C42H15BF20N2O2
• Molecular Weight: 970.37 g/mol
• Exact Mass: 970.09
• IUPAC Name: 1-benzyl-4-(3-nitrophenyl)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.O=[N+]([O-])c1cccc(-c2cc[n+](Cc3ccccc3)cc2)c1
• InChI: InChI=1S/C24BF20.C18H15N2O2/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;21-20(22)18-8-4-7-17(13-18)16-9-11-19(12-10-16)14-15-5-2-1-3-6-15/h;1-13H,14H2/q-1;+1
• InChIKey: VOTUHDBIJXMYAY-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 47.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.37
LogP ≤ 5	9.44
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139731703) is 1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-benzyl-4-(3-nitrophenyl)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.O=[N+]([O-])c1cccc(-c2cc[n+](Cc3ccccc3)cc2)c1.

What is the InChIKey of 1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is VOTUHDBIJXMYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H15N2O2/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;21-20(22)18-8-4-7-17(13-18)16-9-11-19(12-10-16)14-15-5-2-1-3-6-15/h;1-13H,14H2/q-1;+1.

What are the key properties of 1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 970.37 g/mol, XLogP of 9.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139731703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).