13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene

C48H26N4O2S — CID 177085978

About 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene

13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene (PubChem CID 177085978) has the molecular formula C48H26N4O2S and a molecular weight of 722.83 g/mol. Its IUPAC name is 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
• PubChem CID: 177085978
• Molecular Formula: C48H26N4O2S
• Molecular Weight: 722.83 g/mol
• Exact Mass: 722.18
• IUPAC Name: 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
• SMILES: c1ccc(-c2nc3c(ccc4oc5c(-c6nc(-c7ccc8ccccc8c7)nc(-c7cccc8c7sc7ccccc78)n6)cc6ccccc6c5c43)o2)cc1
• InChI: InChI=1S/C48H26N4O2S/c1-2-12-28(13-3-1)48-49-42-38(54-48)24-23-37-41(42)40-32-16-7-6-15-30(32)26-36(43(40)53-37)47-51-45(31-22-21-27-11-4-5-14-29(27)25-31)50-46(52-47)35-19-10-18-34-33-17-8-9-20-39(33)55-44(34)35/h1-26H
• InChIKey: WUMVMHOBRUZVBD-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 77.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.83
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

The IUPAC name of 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene (CID 177085978) is 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene.

What is the SMILES notation for 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

The canonical SMILES for 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene is c1ccc(-c2nc3c(ccc4oc5c(-c6nc(-c7ccc8ccccc8c7)nc(-c7cccc8c7sc7ccccc78)n6)cc6ccccc6c5c43)o2)cc1.

What is the InChIKey of 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

The InChIKey is WUMVMHOBRUZVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N4O2S/c1-2-12-28(13-3-1)48-49-42-38(54-48)24-23-37-41(42)40-32-16-7-6-15-30(32)26-36(43(40)53-37)47-51-45(31-22-21-27-11-4-5-14-29(27)25-31)50-46(52-47)35-19-10-18-34-33-17-8-9-20-39(33)55-44(34)35/h1-26H.

What are the key properties of 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene has a molecular weight of 722.83 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene is sourced from PubChem (CID 177085978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).