7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

C52H33N5 — CID 164723855

About 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (PubChem CID 164723855) has the molecular formula C52H33N5 and a molecular weight of 727.87 g/mol. Its IUPAC name is 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
• PubChem CID: 164723855
• Molecular Formula: C52H33N5
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.27
• IUPAC Name: 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3cccc4c5c6c(ccc5n(-c5ccccc5)c34)c(-c3ccccc3)nc3ccccc36)n2)cc1
• InChI: InChI=1S/C52H33N5/c1-5-18-34(19-6-1)48-42-32-33-45-47(46(42)41-28-15-16-31-44(41)53-48)43-30-17-29-39(49(43)57(45)37-24-11-4-12-25-37)38-26-13-14-27-40(38)52-55-50(35-20-7-2-8-21-35)54-51(56-52)36-22-9-3-10-23-36/h1-33H
• InChIKey: DUDNDWREEVBRJS-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

The IUPAC name of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (CID 164723855) is 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

What is the SMILES notation for 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

The canonical SMILES for 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3cccc4c5c6c(ccc5n(-c5ccccc5)c34)c(-c3ccccc3)nc3ccccc36)n2)cc1.

What is the InChIKey of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

The InChIKey is DUDNDWREEVBRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5/c1-5-18-34(19-6-1)48-42-32-33-45-47(46(42)41-28-15-16-31-44(41)53-48)43-30-17-29-39(49(43)57(45)37-24-11-4-12-25-37)38-26-13-14-27-40(38)52-55-50(35-20-7-2-8-21-35)54-51(56-52)36-22-9-3-10-23-36/h1-33H.

What are the key properties of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene has a molecular weight of 727.87 g/mol, XLogP of 13.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is sourced from PubChem (CID 164723855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).