tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium

C48H41BF23NO — CID 139731056

About tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium (PubChem CID 139731056) has the molecular formula C48H41BF23NO and a molecular weight of 1095.63 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium.

Molecular Properties

• Compound Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium
• PubChem CID: 139731056
• Molecular Formula: C48H41BF23NO
• Molecular Weight: 1095.63 g/mol
• Exact Mass: 1095.29
• IUPAC Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium
• SMILES: FC(F)(F)CCCCCCCCCCCCCCCCCCO[n+]1ccccc1.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
• InChI: InChI=1S/C24BF20.C24H41F3NO/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;25-24(26,27)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-29-28-21-17-15-18-22-28/h;15,17-18,21-22H,1-14,16,19-20,23H2/q-1;+1
• InChIKey: FJNXVFMOAFTSBT-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.63
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium?

The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium (CID 139731056) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium.

What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium?

The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium is FC(F)(F)CCCCCCCCCCCCCCCCCCO[n+]1ccccc1.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.

What is the InChIKey of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium?

The InChIKey is FJNXVFMOAFTSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C24H41F3NO/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;25-24(26,27)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-29-28-21-17-15-18-22-28/h;15,17-18,21-22H,1-14,16,19-20,23H2/q-1;+1.

What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium?

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium has a molecular weight of 1095.63 g/mol, XLogP of 13.44, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium is sourced from PubChem (CID 139731056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).