1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C39H18BF20NO — CID 139732230

About 1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139732230) has the molecular formula C39H18BF20NO and a molecular weight of 907.35 g/mol. Its IUPAC name is 1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139732230
• Molecular Formula: C39H18BF20NO
• Molecular Weight: 907.35 g/mol
• Exact Mass: 907.12
• IUPAC Name: 1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCOc1ccc(C[n+]2ccccc2)cc1.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.C15H18NO/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;1-2-12-17-15-8-6-14(7-9-15)13-16-10-4-3-5-11-16/h;3-11H,2,12-13H2,1H3/q-1;+1
• InChIKey: RECPYJYBQZYKSV-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.35
LogP ≤ 5	8.66
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139732230) is 1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCOc1ccc(C[n+]2ccccc2)cc1.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 1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is RECPYJYBQZYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C15H18NO/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;1-2-12-17-15-8-6-14(7-9-15)13-16-10-4-3-5-11-16/h;3-11H,2,12-13H2,1H3/q-1;+1.

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

1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 907.35 g/mol, XLogP of 8.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-propoxyphenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139732230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).