[3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+)

C39H46BN6Tl — CID 139062350

About [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+)

[3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+) (PubChem CID 139062350) has the molecular formula C39H46BN6Tl and a molecular weight of 814.03 g/mol. Its IUPAC name is [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+).

Molecular Properties

• Compound Name: [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+)
• PubChem CID: 139062350
• Molecular Formula: C39H46BN6Tl
• Molecular Weight: 814.03 g/mol
• Exact Mass: 814.36
• IUPAC Name: [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+)
• SMILES: Cc1cc(C)c(-c2cc(C)n([BH-](n3nc(-c4c(C)cc(C)cc4C)cc3C)n3nc(C)cc3-c3c(C)cc(C)cc3C)n2)c(C)c1.[Tl+]
• InChI: InChI=1S/C39H46BN6.Tl/c1-22-13-25(4)37(26(5)14-22)34-20-32(11)44(42-34)40(45-33(12)21-35(43-45)38-27(6)15-23(2)16-28(38)7)46-36(19-31(10)41-46)39-29(8)17-24(3)18-30(39)9;/h13-21,40H,1-12H3;/q-1;+1
• InChIKey: PLKQMNYJNHVOOS-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.03
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+)?

The IUPAC name of [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+) (CID 139062350) is [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+).

What is the SMILES notation for [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+)?

The canonical SMILES for [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+) is Cc1cc(C)c(-c2cc(C)n([BH-](n3nc(-c4c(C)cc(C)cc4C)cc3C)n3nc(C)cc3-c3c(C)cc(C)cc3C)n2)c(C)c1.[Tl+].

What is the InChIKey of [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+)?

The InChIKey is PLKQMNYJNHVOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46BN6.Tl/c1-22-13-25(4)37(26(5)14-22)34-20-32(11)44(42-34)40(45-33(12)21-35(43-45)38-27(6)15-23(2)16-28(38)7)46-36(19-31(10)41-46)39-29(8)17-24(3)18-30(39)9;/h13-21,40H,1-12H3;/q-1;+1.

What are the key properties of [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+)?

[3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+) has a molecular weight of 814.03 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-5-(2,4,6-trimethylphenyl)pyrazol-1-yl]-bis[5-methyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide;thallium(1+) is sourced from PubChem (CID 139062350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).