10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine

C53H44B2N2 — CID 174024107

About 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine

10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine (PubChem CID 174024107) has the molecular formula C53H44B2N2 and a molecular weight of 730.57 g/mol. Its IUPAC name is 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine
• PubChem CID: 174024107
• Molecular Formula: C53H44B2N2
• Molecular Weight: 730.57 g/mol
• Exact Mass: 730.37
• IUPAC Name: 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine
• SMILES: Cc1ccc2c(c1)N(c1ccccc1)c1ccccc1B2c1c(C)cccc1Cc1ccc2c(c1)B(c1c(C)cccc1C)c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C53H44B2N2/c1-36-29-31-46-51(33-36)57(43-23-9-6-10-24-43)49-28-14-11-25-44(49)54(46)53-39(4)19-16-20-41(53)34-40-30-32-50-47(35-40)55(52-37(2)17-15-18-38(52)3)45-26-12-13-27-48(45)56(50)42-21-7-5-8-22-42/h5-33,35H,34H2,1-4H3
• InChIKey: AOBFJOZKWWJYFY-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.57
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine?

The IUPAC name of 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine (CID 174024107) is 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine.

What is the SMILES notation for 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine?

The canonical SMILES for 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine is Cc1ccc2c(c1)N(c1ccccc1)c1ccccc1B2c1c(C)cccc1Cc1ccc2c(c1)B(c1c(C)cccc1C)c1ccccc1N2c1ccccc1.

What is the InChIKey of 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine?

The InChIKey is AOBFJOZKWWJYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44B2N2/c1-36-29-31-46-51(33-36)57(43-23-9-6-10-24-43)49-28-14-11-25-44(49)54(46)53-39(4)19-16-20-41(53)34-40-30-32-50-47(35-40)55(52-37(2)17-15-18-38(52)3)45-26-12-13-27-48(45)56(50)42-21-7-5-8-22-42/h5-33,35H,34H2,1-4H3.

What are the key properties of 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine?

10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine has a molecular weight of 730.57 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine is sourced from PubChem (CID 174024107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).