18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene

C50H28N4OS — CID 176631563

About 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene

18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene (PubChem CID 176631563) has the molecular formula C50H28N4OS and a molecular weight of 732.87 g/mol. Its IUPAC name is 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
• PubChem CID: 176631563
• Molecular Formula: C50H28N4OS
• Molecular Weight: 732.87 g/mol
• Exact Mass: 732.20
• IUPAC Name: 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2nc3ccc4ccc5ccc6cc(-c7nc(-c8ccc9ccccc9c8)nc(-c8ccc9c(c8)sc8ccccc89)n7)ccc6c5c4c3o2)cc1
• InChI: InChI=1S/C50H28N4OS/c1-2-9-32(10-3-1)50-51-41-25-22-31-16-15-30-17-18-34-27-36(20-23-38(34)44(30)45(31)46(41)55-50)48-52-47(35-19-14-29-8-4-5-11-33(29)26-35)53-49(54-48)37-21-24-40-39-12-6-7-13-42(39)56-43(40)28-37/h1-28H
• InChIKey: VVKRSPHFROLJMZ-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.87
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

The IUPAC name of 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene (CID 176631563) is 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene.

What is the SMILES notation for 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

The canonical SMILES for 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene is c1ccc(-c2nc3ccc4ccc5ccc6cc(-c7nc(-c8ccc9ccccc9c8)nc(-c8ccc9c(c8)sc8ccccc89)n7)ccc6c5c4c3o2)cc1.

What is the InChIKey of 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

The InChIKey is VVKRSPHFROLJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4OS/c1-2-9-32(10-3-1)50-51-41-25-22-31-16-15-30-17-18-34-27-36(20-23-38(34)44(30)45(31)46(41)55-50)48-52-47(35-19-14-29-8-4-5-11-33(29)26-35)53-49(54-48)37-21-24-40-39-12-6-7-13-42(39)56-43(40)28-37/h1-28H.

What are the key properties of 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene has a molecular weight of 732.87 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 176631563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).