6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

C52H33N5 — CID 164723877

About 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (PubChem CID 164723877) has the molecular formula C52H33N5 and a molecular weight of 727.87 g/mol. Its IUPAC name is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
• PubChem CID: 164723877
• Molecular Formula: C52H33N5
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.27
• IUPAC Name: 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)c4cc6c(-c7ccccc7)nc7ccccc7c6cc4n5-c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C52H33N5/c1-5-16-34(17-6-1)49-45-32-44-43-31-38(28-29-47(43)57(40-24-11-4-12-25-40)48(44)33-42(45)41-26-13-14-27-46(41)53-49)37-22-15-23-39(30-37)52-55-50(35-18-7-2-8-19-35)54-51(56-52)36-20-9-3-10-21-36/h1-33H
• InChIKey: MYFAUHCADRWBNL-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 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

The IUPAC name of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (CID 164723877) is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

The canonical SMILES for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)c4cc6c(-c7ccccc7)nc7ccccc7c6cc4n5-c4ccccc4)c3)n2)cc1.

What is the InChIKey of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

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

What are the key properties of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-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 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 164723877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).