(3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C34H14BF15N2 — CID 177431270

About (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide

(3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 177431270) has the molecular formula C34H14BF15N2 and a molecular weight of 746.28 g/mol. Its IUPAC name is (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 177431270
• Molecular Formula: C34H14BF15N2
• Molecular Weight: 746.28 g/mol
• Exact Mass: 746.10
• IUPAC Name: (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Cn1c[n+]([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(-c2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C34H14BF15N2/c1-51-12-52(34(14-10-6-3-7-11-14)33(51)13-8-4-2-5-9-13)35(15-18(36)24(42)30(48)25(43)19(15)37,16-20(38)26(44)31(49)27(45)21(16)39)17-22(40)28(46)32(50)29(47)23(17)41/h2-12H,1H3
• InChIKey: UTYKECQHGXTQBH-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.28
LogP ≤ 5	7.25
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'}

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 177431270) is (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide is Cn1c[n+]([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(-c2ccccc2)c1-c1ccccc1.

What is the InChIKey of (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is UTYKECQHGXTQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14BF15N2/c1-51-12-52(34(14-10-6-3-7-11-14)33(51)13-8-4-2-5-9-13)35(15-18(36)24(42)30(48)25(43)19(15)37,16-20(38)26(44)31(49)27(45)21(16)39)17-22(40)28(46)32(50)29(47)23(17)41/h2-12H,1H3.

What are the key properties of (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

(3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 746.28 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-4,5-diphenylimidazol-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 177431270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).