2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine

C53H31N3OS — CID 134198930

About 2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 134198930) has the molecular formula C53H31N3OS and a molecular weight of 757.92 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 134198930
• Molecular Formula: C53H31N3OS
• Molecular Weight: 757.92 g/mol
• Exact Mass: 757.22
• IUPAC Name: 2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5oc6ccc(-c7cc8ccccc8c8ccccc78)cc6c45)cc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C53H31N3OS/c1-2-12-33(13-3-1)51-54-52(56-53(55-51)42-20-11-23-48-50(42)41-18-8-9-22-47(41)58-48)34-26-24-32(25-27-34)38-19-10-21-46-49(38)44-31-36(28-29-45(44)57-46)43-30-35-14-4-5-15-37(35)39-16-6-7-17-40(39)43/h1-31H
• InChIKey: GHNHRDCDQTZUCB-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.92
LogP ≤ 5	14.78
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-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 134198930) is 2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccc5oc6ccc(-c7cc8ccccc8c8ccccc78)cc6c45)cc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1.

What is the InChIKey of 2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is GHNHRDCDQTZUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3OS/c1-2-12-33(13-3-1)51-54-52(56-53(55-51)42-20-11-23-48-50(42)41-18-8-9-22-47(41)58-48)34-26-24-32(25-27-34)38-19-10-21-46-49(38)44-31-36(28-29-45(44)57-46)43-30-35-14-4-5-15-37(35)39-16-6-7-17-40(39)43/h1-31H.

What are the key properties of 2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine?

2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 757.92 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 134198930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).