1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine

C64H54B2N2 — CID 153320159

About 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine

1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine (PubChem CID 153320159) has the molecular formula C64H54B2N2 and a molecular weight of 872.77 g/mol. Its IUPAC name is 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine
• PubChem CID: 153320159
• Molecular Formula: C64H54B2N2
• Molecular Weight: 872.77 g/mol
• Exact Mass: 872.45
• IUPAC Name: 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine
• SMILES: Cc1cc(C)c(B2C(c3ccccc3)=C(c3ccccc3)N(c3ccccc3)c3cc4c(cc32)B(c2c(C)cc(C)cc2C)C(c2ccccc2)=C(c2ccccc2)N4c2ccccc2)c(C)c1
• InChI: InChI=1S/C64H54B2N2/c1-43-37-45(3)59(46(4)38-43)65-55-41-56-58(42-57(55)67(53-33-21-11-22-34-53)63(51-29-17-9-18-30-51)61(65)49-25-13-7-14-26-49)68(54-35-23-12-24-36-54)64(52-31-19-10-20-32-52)62(50-27-15-8-16-28-50)66(56)60-47(5)39-44(2)40-48(60)6/h7-42H,1-6H3
• InChIKey: ACWKZARLXASJGO-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.77
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine?

The IUPAC name of 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine (CID 153320159) is 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine.

What is the SMILES notation for 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine?

The canonical SMILES for 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine is Cc1cc(C)c(B2C(c3ccccc3)=C(c3ccccc3)N(c3ccccc3)c3cc4c(cc32)B(c2c(C)cc(C)cc2C)C(c2ccccc2)=C(c2ccccc2)N4c2ccccc2)c(C)c1.

What is the InChIKey of 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine?

The InChIKey is ACWKZARLXASJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54B2N2/c1-43-37-45(3)59(46(4)38-43)65-55-41-56-58(42-57(55)67(53-33-21-11-22-34-53)63(51-29-17-9-18-30-51)61(65)49-25-13-7-14-26-49)68(54-35-23-12-24-36-54)64(52-31-19-10-20-32-52)62(50-27-15-8-16-28-50)66(56)60-47(5)39-44(2)40-48(60)6/h7-42H,1-6H3.

What are the key properties of 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine?

1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine has a molecular weight of 872.77 g/mol, XLogP of 13.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine is sourced from PubChem (CID 153320159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).