11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene

C37H27B3N6 — CID 170518553

About 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene (PubChem CID 170518553) has the molecular formula C37H27B3N6 and a molecular weight of 588.10 g/mol. Its IUPAC name is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene.

Molecular Properties

• Compound Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene
• PubChem CID: 170518553
• Molecular Formula: C37H27B3N6
• Molecular Weight: 588.10 g/mol
• Exact Mass: 588.26
• IUPAC Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene
• SMILES: C1=CC(c2ccccc2)=CN2B1N1C=CC(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)=CB1N1B2C=Cc2ccccc21
• InChI: InChI=1S/C37H27B3N6/c1-4-12-28(13-5-1)33-21-23-38-44-25-22-32(26-40(44)46-34-19-11-10-14-29(34)20-24-39(46)45(38)27-33)37-42-35(30-15-6-2-7-16-30)41-36(43-37)31-17-8-3-9-18-31/h1-27H
• InChIKey: LFFQAHYNSDYIGY-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 48.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.10
LogP ≤ 5	6.96
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 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene?

The IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene (CID 170518553) is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene.

What is the SMILES notation for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene?

The canonical SMILES for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene is C1=CC(c2ccccc2)=CN2B1N1C=CC(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)=CB1N1B2C=Cc2ccccc21.

What is the InChIKey of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene?

The InChIKey is LFFQAHYNSDYIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27B3N6/c1-4-12-28(13-5-1)33-21-23-38-44-25-22-32(26-40(44)46-34-19-11-10-14-29(34)20-24-39(46)45(38)27-33)37-42-35(30-15-6-2-7-16-30)41-36(43-37)31-17-8-3-9-18-31/h1-27H.

What are the key properties of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene?

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene has a molecular weight of 588.10 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2,8,14-triaza-1,7,13-triborapentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,15,17,19,21-octaene is sourced from PubChem (CID 170518553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).