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

C38H17BF20N2O — CID 139736742

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

1-[(4-propoxyphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139736742) has the molecular formula C38H17BF20N2O and a molecular weight of 908.34 g/mol. Its IUPAC name is 1-[(4-propoxyphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-[(4-propoxyphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139736742
• Molecular Formula: C38H17BF20N2O
• Molecular Weight: 908.34 g/mol
• Exact Mass: 908.11
• IUPAC Name: 1-[(4-propoxyphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCOc1ccc(C[n+]2ccncc2)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.C14H17N2O/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;1-2-11-17-14-5-3-13(4-6-14)12-16-9-7-15-8-10-16/h;3-10H,2,11-12H2,1H3/q-1;+1
• InChIKey: BGSVFLKUVCRANY-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 26.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.34
LogP ≤ 5	8.05
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 1-[(4-propoxyphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-[(4-propoxyphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139736742) is 1-[(4-propoxyphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-[(4-propoxyphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCOc1ccc(C[n+]2ccncc2)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]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is BGSVFLKUVCRANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C14H17N2O/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;1-2-11-17-14-5-3-13(4-6-14)12-16-9-7-15-8-10-16/h;3-10H,2,11-12H2,1H3/q-1;+1.

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

1-[(4-propoxyphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 908.34 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-propoxyphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139736742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).