20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C58H37N5 — CID 166584758

About 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 166584758) has the molecular formula C58H37N5 and a molecular weight of 803.97 g/mol. Its IUPAC name is 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• PubChem CID: 166584758
• Molecular Formula: C58H37N5
• Molecular Weight: 803.97 g/mol
• Exact Mass: 803.30
• IUPAC Name: 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc6nc(-c7ccccc7)c7cc8c(cc7c56)c5ccccc5n8-c5ccccc5)cc4)c3)n2)cc1
• InChI: InChI=1S/C58H37N5/c1-5-17-40(18-6-1)55-50-37-53-48(47-27-13-14-30-52(47)63(53)45-25-11-4-12-26-45)36-49(50)54-46(28-16-29-51(54)59-55)39-33-31-38(32-34-39)43-23-15-24-44(35-43)58-61-56(41-19-7-2-8-20-41)60-57(62-58)42-21-9-3-10-22-42/h1-37H
• InChIKey: BCIBNISYDZLQQU-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.97
LogP ≤ 5	14.67
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 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 166584758) is 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc6nc(-c7ccccc7)c7cc8c(cc7c56)c5ccccc5n8-c5ccccc5)cc4)c3)n2)cc1.

What is the InChIKey of 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The InChIKey is BCIBNISYDZLQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N5/c1-5-17-40(18-6-1)55-50-37-53-48(47-27-13-14-30-52(47)63(53)45-25-11-4-12-26-45)36-49(50)54-46(28-16-29-51(54)59-55)39-33-31-38(32-34-39)43-23-15-24-44(35-43)58-61-56(41-19-7-2-8-20-41)60-57(62-58)42-21-9-3-10-22-42/h1-37H.

What are the key properties of 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 803.97 g/mol, XLogP of 14.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 166584758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).