2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

C47H27N3OS — CID 167007911

About 2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 167007911) has the molecular formula C47H27N3OS and a molecular weight of 681.82 g/mol. Its IUPAC name is 2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 167007911
• Molecular Formula: C47H27N3OS
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.19
• IUPAC Name: 2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3cccc4oc5cccc(-c6ccc7sc8ccccc8c7c6)c5c34)n2)cc1
• InChI: InChI=1S/C47H27N3OS/c1-2-11-29(12-3-1)45-48-46(32-22-24-34-30(26-32)21-20-28-10-4-5-13-33(28)34)50-47(49-45)37-16-9-18-40-44(37)43-35(15-8-17-39(43)51-40)31-23-25-42-38(27-31)36-14-6-7-19-41(36)52-42/h1-27H
• InChIKey: GTXBMDAZGITFFL-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	13.11
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-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (CID 167007911) is 2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3cccc4oc5cccc(-c6ccc7sc8ccccc8c7c6)c5c34)n2)cc1.

What is the InChIKey of 2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The InChIKey is GTXBMDAZGITFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3OS/c1-2-11-29(12-3-1)45-48-46(32-22-24-34-30(26-32)21-20-28-10-4-5-13-33(28)34)50-47(49-45)37-16-9-18-40-44(37)43-35(15-8-17-39(43)51-40)31-23-25-42-38(27-31)36-14-6-7-19-41(36)52-42/h1-27H.

What are the key properties of 2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 681.82 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167007911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).