11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene

C39H25N5 — CID 135264495

About 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene (PubChem CID 135264495) has the molecular formula C39H25N5 and a molecular weight of 563.66 g/mol. Its IUPAC name is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene
• PubChem CID: 135264495
• Molecular Formula: C39H25N5
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.21
• IUPAC Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4ccc5c(ccn5-c5ccccc5)c43)n2)cc1
• InChI: InChI=1S/C39H25N5/c1-4-13-27(14-5-1)37-40-38(28-15-6-2-7-16-28)42-39(41-37)44-34-22-20-26-12-10-11-19-30(26)35(34)32-21-23-33-31(36(32)44)24-25-43(33)29-17-8-3-9-18-29/h1-25H
• InChIKey: VQGNNBJBDBUZHG-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 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene?

The IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene (CID 135264495) is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene.

What is the SMILES notation for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene?

The canonical SMILES for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4ccc5c(ccn5-c5ccccc5)c43)n2)cc1.

What is the InChIKey of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene?

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

What are the key properties of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene?

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-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 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene is sourced from PubChem (CID 135264495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).