3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium

C39H37B2N2+ — CID 149058186

About 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium

3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium (PubChem CID 149058186) has the molecular formula C39H37B2N2+ and a molecular weight of 555.36 g/mol. Its IUPAC name is 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium.

Molecular Properties

• Compound Name: 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium
• PubChem CID: 149058186
• Molecular Formula: C39H37B2N2+
• Molecular Weight: 555.36 g/mol
• Exact Mass: 555.31
• IUPAC Name: 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium
• SMILES: Cc1ccccc1-n1c(-c2ccc3c(c2)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)cc[n+]1C
• InChI: InChI=1S/C39H37B2N2/c1-26-13-7-10-20-36(26)43-37(23-24-42(43)6)31-21-22-34-35(25-31)41(39-29(4)16-12-17-30(39)5)33-19-9-8-18-32(33)40(34)38-27(2)14-11-15-28(38)3/h7-25H,1-6H3/q+1
• InChIKey: ZTWDPTKAVWKIKI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.36
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium?

The IUPAC name of 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium (CID 149058186) is 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium.

What is the SMILES notation for 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium?

The canonical SMILES for 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium is Cc1ccccc1-n1c(-c2ccc3c(c2)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)cc[n+]1C.

What is the InChIKey of 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium?

The InChIKey is ZTWDPTKAVWKIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37B2N2/c1-26-13-7-10-20-36(26)43-37(23-24-42(43)6)31-21-22-34-35(25-31)41(39-29(4)16-12-17-30(39)5)33-19-9-8-18-32(33)40(34)38-27(2)14-11-15-28(38)3/h7-25H,1-6H3/q+1.

What are the key properties of 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium?

3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium has a molecular weight of 555.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium is sourced from PubChem (CID 149058186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).