2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine

C53H31N3OS — CID 139404323

About 2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine

2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine (PubChem CID 139404323) has the molecular formula C53H31N3OS and a molecular weight of 757.92 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine
• PubChem CID: 139404323
• Molecular Formula: C53H31N3OS
• Molecular Weight: 757.92 g/mol
• Exact Mass: 757.22
• IUPAC Name: 2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc(-c4cccc5c4sc4c(-c6ccccc6)cccc45)c4ccc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C53H31N3OS/c1-3-13-32(14-4-1)37-20-11-22-43-44-23-12-21-42(50(44)58-49(37)43)38-29-30-45(48-36-18-8-7-15-33(36)25-28-41(38)48)53-55-51(34-16-5-2-6-17-34)54-52(56-53)35-26-27-40-39-19-9-10-24-46(39)57-47(40)31-35/h1-31H
• InChIKey: JGSLFQCXHOYKPX-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-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine (CID 139404323) is 2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc(-c4cccc5c4sc4c(-c6ccccc6)cccc45)c4ccc5ccccc5c34)n2)cc1.

What is the InChIKey of 2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine?

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

What are the key properties of 2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine?

2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-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-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine is sourced from PubChem (CID 139404323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).