2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium

C43H42B2N+ — CID 153276432

About 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium

2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium (PubChem CID 153276432) has the molecular formula C43H42B2N+ and a molecular weight of 594.44 g/mol. Its IUPAC name is 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
• PubChem CID: 153276432
• Molecular Formula: C43H42B2N+
• Molecular Weight: 594.44 g/mol
• Exact Mass: 594.35
• IUPAC Name: 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
• SMILES: Cc1cc(-c2ccc3c(c2C)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cc(-c3ccccc3)cc2C)[n+](C)cc1C
• InChI: InChI=1S/C43H42B2N/c1-27-15-14-16-28(2)41(27)45-38-20-13-12-19-37(38)44(42-30(4)23-35(24-31(42)5)34-17-10-9-11-18-34)39-22-21-36(33(7)43(39)45)40-25-29(3)32(6)26-46(40)8/h9-26H,1-8H3/q+1
• InChIKey: DNWINPIWJNPPEY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.44
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium?

The IUPAC name of 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium (CID 153276432) is 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium.

What is the SMILES notation for 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium?

The canonical SMILES for 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium is Cc1cc(-c2ccc3c(c2C)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cc(-c3ccccc3)cc2C)[n+](C)cc1C.

What is the InChIKey of 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium?

The InChIKey is DNWINPIWJNPPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42B2N/c1-27-15-14-16-28(2)41(27)45-38-20-13-12-19-37(38)44(42-30(4)23-35(24-31(42)5)34-17-10-9-11-18-34)39-22-21-36(33(7)43(39)45)40-25-29(3)32(6)26-46(40)8/h9-26H,1-8H3/q+1.

What are the key properties of 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium?

2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium has a molecular weight of 594.44 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 153276432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).