5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene

C39H25N5 — CID 90223389

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene (PubChem CID 90223389) has the molecular formula C39H25N5 and a molecular weight of 563.66 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
• PubChem CID: 90223389
• Molecular Formula: C39H25N5
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.21
• IUPAC Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3ccc4cc5ccc6c7ccccc7n(-c7ccccc7)c6c5cc43)n2)cc1
• InChI: InChI=1S/C39H25N5/c1-4-12-26(13-5-1)37-40-38(27-14-6-2-7-15-27)42-39(41-37)43-23-22-29-24-28-20-21-32-31-18-10-11-19-34(31)44(30-16-8-3-9-17-30)36(32)33(28)25-35(29)43/h1-25H
• InChIKey: AAJWHZTTYZQXAK-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene (CID 90223389) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene.

What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3ccc4cc5ccc6c7ccccc7n(-c7ccccc7)c6c5cc43)n2)cc1.

What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

The InChIKey is AAJWHZTTYZQXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5/c1-4-12-26(13-5-1)37-40-38(27-14-6-2-7-15-27)42-39(41-37)43-23-22-29-24-28-20-21-32-31-18-10-11-19-34(31)44(30-16-8-3-9-17-30)36(32)33(28)25-35(29)43/h1-25H.

What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene has a molecular weight of 563.66 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene is sourced from PubChem (CID 90223389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).