tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate

C38H11BF23NO2 — CID 139732267

About tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate (PubChem CID 139732267) has the molecular formula C38H11BF23NO2 and a molecular weight of 961.28 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate
• PubChem CID: 139732267
• Molecular Formula: C38H11BF23NO2
• Molecular Weight: 961.28 g/mol
• Exact Mass: 961.05
• IUPAC Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate
• 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(OC(F)(F)F)c1cc[n+](Cc2ccccc2)cc1
• InChI: InChI=1S/C24BF20.C14H11F3NO2/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;15-14(16,17)20-13(19)12-6-8-18(9-7-12)10-11-4-2-1-3-5-11/h;1-9H,10H2/q-1;+1
• InChIKey: LGIWNKGXROJEOD-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.28
LogP ≤ 5	8.55
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate (CID 139732267) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate.

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

The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate 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(OC(F)(F)F)c1cc[n+](Cc2ccccc2)cc1.

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

The InChIKey is LGIWNKGXROJEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C14H11F3NO2/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;15-14(16,17)20-13(19)12-6-8-18(9-7-12)10-11-4-2-1-3-5-11/h;1-9H,10H2/q-1;+1.

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

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate has a molecular weight of 961.28 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate is sourced from PubChem (CID 139732267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).