18-[4-(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),3,5,7,11,14,16(21),17,19-decaene

C52H33N5 — CID 166584665

About 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene

18-[4-(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),3,5,7,11,14,16(21),17,19-decaene (PubChem CID 166584665) has the molecular formula C52H33N5 and a molecular weight of 727.87 g/mol. Its IUPAC name is 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene
• PubChem CID: 166584665
• Molecular Formula: C52H33N5
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.27
• IUPAC Name: 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c45)cc3)n2)cc1
• InChI: InChI=1S/C52H33N5/c1-5-15-35(16-6-1)49-43-31-32-46-48(42-23-13-14-24-45(42)57(46)40-21-11-4-12-22-40)47(43)41-30-29-39(33-44(41)53-49)34-25-27-38(28-26-34)52-55-50(36-17-7-2-8-18-36)54-51(56-52)37-19-9-3-10-20-37/h1-33H
• InChIKey: LOKOQHVGRUOIOU-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 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene?

The IUPAC name of 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene (CID 166584665) is 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene.

What is the SMILES notation for 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene?

The canonical SMILES for 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c45)cc3)n2)cc1.

What is the InChIKey of 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene?

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

What are the key properties of 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene?

18-[4-(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),3,5,7,11,14,16(21),17,19-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 18-[4-(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),3,5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 166584665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).