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

C46H29N5 — CID 129122141

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

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122141) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129122141
• Molecular Formula: C46H29N5
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.24
• IUPAC Name: 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4ccc4c5c5ccccc5n4-c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C46H29N5/c1-4-14-31(15-5-1)44-48-45(32-16-6-2-7-17-32)50-46(49-44)33-26-24-30(25-27-33)43-37-28-29-40-42(41(37)35-20-10-12-22-38(35)47-43)36-21-11-13-23-39(36)51(40)34-18-8-3-9-19-34/h1-29H
• InChIKey: PFUJPVCGIVVKJG-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	11.34
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 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122141) is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

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

The canonical SMILES for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4ccc4c5c5ccccc5n4-c4ccccc4)cc3)n2)cc1.

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

The InChIKey is PFUJPVCGIVVKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5/c1-4-14-31(15-5-1)44-48-45(32-16-6-2-7-17-32)50-46(49-44)33-26-24-30(25-27-33)43-37-28-29-40-42(41(37)35-20-10-12-22-38(35)47-43)36-21-11-13-23-39(36)51(40)34-18-8-3-9-19-34/h1-29H.

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

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 651.77 g/mol, XLogP of 11.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).