20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene

C45H28N4O — CID 129229530

About 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene

20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene (PubChem CID 129229530) has the molecular formula C45H28N4O and a molecular weight of 640.75 g/mol. Its IUPAC name is 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene.

Molecular Properties

• Compound Name: 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene
• PubChem CID: 129229530
• Molecular Formula: C45H28N4O
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.23
• IUPAC Name: 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene
• SMILES: c1ccc(-c2cc3oc4ccccc4c4cccc5c4c3c(c2)n5-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C45H28N4O/c1-4-14-29(15-5-1)33-27-38-42-40(28-33)50-39-25-11-10-22-35(39)36-23-13-24-37(41(36)42)49(38)34-21-12-20-32(26-34)45-47-43(30-16-6-2-7-17-30)46-44(48-45)31-18-8-3-9-19-31/h1-28H
• InChIKey: YEXDAUMSQVIMPC-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene?

The IUPAC name of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene (CID 129229530) is 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene.

What is the SMILES notation for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene?

The canonical SMILES for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene is c1ccc(-c2cc3oc4ccccc4c4cccc5c4c3c(c2)n5-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene?

The InChIKey is YEXDAUMSQVIMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O/c1-4-14-29(15-5-1)33-27-38-42-40(28-33)50-39-25-11-10-22-35(39)36-23-13-24-37(41(36)42)49(38)34-21-12-20-32(26-34)45-47-43(30-16-6-2-7-17-30)46-44(48-45)31-18-8-3-9-19-31/h1-28H.

What are the key properties of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene?

20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene has a molecular weight of 640.75 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene is sourced from PubChem (CID 129229530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).