18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene

C44H24N4O2S — CID 177086411

About 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene

18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene (PubChem CID 177086411) has the molecular formula C44H24N4O2S and a molecular weight of 672.77 g/mol. Its IUPAC name is 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
• PubChem CID: 177086411
• Molecular Formula: C44H24N4O2S
• Molecular Weight: 672.77 g/mol
• Exact Mass: 672.16
• IUPAC Name: 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4cc5oc6ccc7oc(-c8ccccc8)nc7c6c5cc34)n2)cc1
• InChI: InChI=1S/C44H24N4O2S/c1-3-10-25(11-4-1)41-46-42(28-18-19-30-29-15-7-8-17-37(29)51-38(30)23-28)48-43(47-41)31-16-9-14-27-22-36-33(24-32(27)31)39-34(49-36)20-21-35-40(39)45-44(50-35)26-12-5-2-6-13-26/h1-24H
• InChIKey: LCQWKCDEZQJWAQ-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 77.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

The IUPAC name of 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene (CID 177086411) is 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene.

What is the SMILES notation for 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

The canonical SMILES for 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4cc5oc6ccc7oc(-c8ccccc8)nc7c6c5cc34)n2)cc1.

What is the InChIKey of 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

The InChIKey is LCQWKCDEZQJWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O2S/c1-3-10-25(11-4-1)41-46-42(28-18-19-30-29-15-7-8-17-37(29)51-38(30)23-28)48-43(47-41)31-16-9-14-27-22-36-33(24-32(27)31)39-34(49-36)20-21-35-40(39)45-44(50-35)26-12-5-2-6-13-26/h1-24H.

What are the key properties of 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene has a molecular weight of 672.77 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene is sourced from PubChem (CID 177086411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).