2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine

C51H29N3OS — CID 146407726

About 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine

2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 146407726) has the molecular formula C51H29N3OS and a molecular weight of 731.88 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
• PubChem CID: 146407726
• Molecular Formula: C51H29N3OS
• Molecular Weight: 731.88 g/mol
• Exact Mass: 731.20
• IUPAC Name: 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)oc3ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C51H29N3OS/c1-2-11-30(12-3-1)49-52-50(54-51(53-49)42-19-10-18-41-40-17-8-9-20-47(40)56-48(41)42)33-22-25-39-44-28-32(23-26-45(44)55-46(39)29-33)31-21-24-38-36-15-5-4-13-34(36)35-14-6-7-16-37(35)43(38)27-31/h1-29H
• InChIKey: JBIHTQDSGYLSHJ-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.88
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine (CID 146407726) is 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine?

The InChIKey is JBIHTQDSGYLSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3OS/c1-2-11-30(12-3-1)49-52-50(54-51(53-49)42-19-10-18-41-40-17-8-9-20-47(40)56-48(41)42)33-22-25-39-44-28-32(23-26-45(44)55-46(39)29-33)31-21-24-38-36-15-5-4-13-34(36)35-14-6-7-16-37(35)43(38)27-31/h1-29H.

What are the key properties of 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine?

2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine has a molecular weight of 731.88 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 146407726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).