2-(1-benzylpyridin-1-ium-4-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C38H14BF20NO2 — CID 139731374

About 2-(1-benzylpyridin-1-ium-4-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-(1-benzylpyridin-1-ium-4-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139731374) has the molecular formula C38H14BF20NO2 and a molecular weight of 907.31 g/mol. Its IUPAC name is 2-(1-benzylpyridin-1-ium-4-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(1-benzylpyridin-1-ium-4-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139731374
• Molecular Formula: C38H14BF20NO2
• Molecular Weight: 907.31 g/mol
• Exact Mass: 907.08
• IUPAC Name: 2-(1-benzylpyridin-1-ium-4-yl)acetic acid;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(O)Cc1cc[n+](Cc2ccccc2)cc1
• InChI: InChI=1S/C24BF20.C14H13NO2/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;16-14(17)10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h;1-9H,10-11H2/q-1;/p+1
• InChIKey: MWPKKTJIPOQHGM-UHFFFAOYSA-O
• XLogP: 7.50
• TPSA: 41.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.31
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(1-benzylpyridin-1-ium-4-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139731374) is 2-(1-benzylpyridin-1-ium-4-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-(1-benzylpyridin-1-ium-4-yl)acetic acid;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(O)Cc1cc[n+](Cc2ccccc2)cc1.

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

The InChIKey is MWPKKTJIPOQHGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C14H13NO2/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;16-14(17)10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h;1-9H,10-11H2/q-1;/p+1.

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

2-(1-benzylpyridin-1-ium-4-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 907.31 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpyridin-1-ium-4-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139731374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).