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

C38H13BClF20NO2 — CID 139732499

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

chloromethyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139732499) has the molecular formula C38H13BClF20NO2 and a molecular weight of 941.75 g/mol. Its IUPAC name is chloromethyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: chloromethyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139732499
• Molecular Formula: C38H13BClF20NO2
• Molecular Weight: 941.75 g/mol
• Exact Mass: 941.04
• IUPAC Name: chloromethyl 1-benzylpyridin-1-ium-2-carboxylate;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=C(OCCl)c1cccc[n+]1Cc1ccccc1
• InChI: InChI=1S/C24BF20.C14H13ClNO2/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;15-11-18-14(17)13-8-4-5-9-16(13)10-12-6-2-1-3-7-12/h;1-9H,10-11H2/q-1;+1
• InChIKey: XRDCBHGQWXNEDJ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.75
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 chloromethyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of chloromethyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139732499) is chloromethyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for chloromethyl 1-benzylpyridin-1-ium-2-carboxylate;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=C(OCCl)c1cccc[n+]1Cc1ccccc1.

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

The InChIKey is XRDCBHGQWXNEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C14H13ClNO2/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;15-11-18-14(17)13-8-4-5-9-16(13)10-12-6-2-1-3-7-12/h;1-9H,10-11H2/q-1;+1.

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

chloromethyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 941.75 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139732499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).