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

C30H5BF20N2 — CID 22676427

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

pyridin-1-ium-4-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 22676427) has the molecular formula C30H5BF20N2 and a molecular weight of 784.16 g/mol. Its IUPAC name is pyridin-1-ium-4-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: pyridin-1-ium-4-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 22676427
• Molecular Formula: C30H5BF20N2
• Molecular Weight: 784.16 g/mol
• Exact Mass: 784.02
• IUPAC Name: pyridin-1-ium-4-carbonitrile;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.N#Cc1cc[nH+]cc1
• InChI: InChI=1S/C24BF20.C6H4N2/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;7-5-6-1-3-8-4-2-6/h;1-4H/q-1;/p+1
• InChIKey: GPYUCSPMEKQLOS-UHFFFAOYSA-O
• XLogP: 6.22
• TPSA: 37.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.16
LogP ≤ 5	6.22
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'}

Frequently Asked Questions

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

The IUPAC name of pyridin-1-ium-4-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 22676427) is pyridin-1-ium-4-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for pyridin-1-ium-4-carbonitrile;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.N#Cc1cc[nH+]cc1.

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

The InChIKey is GPYUCSPMEKQLOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C6H4N2/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;7-5-6-1-3-8-4-2-6/h;1-4H/q-1;/p+1.

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

pyridin-1-ium-4-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 784.16 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-1-ium-4-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 22676427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).