2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine

C63H35N3O3 — CID 168908553

About 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine

2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine (PubChem CID 168908553) has the molecular formula C63H35N3O3 and a molecular weight of 881.99 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine
• PubChem CID: 168908553
• Molecular Formula: C63H35N3O3
• Molecular Weight: 881.99 g/mol
• Exact Mass: 881.27
• IUPAC Name: 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3ccc4oc5cccc(-c6nc(-c7ccc8c(c7)oc7ccccc78)nc(-c7cccc8c9ccccc9c9ccccc9c78)n6)c5c4c3)cc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C63H35N3O3/c1-2-14-36(15-3-1)50-33-39(35-57-59(50)47-21-9-11-26-53(47)69-57)37-29-31-54-51(32-37)60-49(24-13-27-55(60)67-54)63-65-61(38-28-30-44-43-19-8-10-25-52(43)68-56(44)34-38)64-62(66-63)48-23-12-22-46-42-17-5-4-16-40(42)41-18-6-7-20-45(41)58(46)48/h1-35H
• InChIKey: PLDRSCZXSKMXLS-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 78.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.99
LogP ≤ 5	17.36
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 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine (CID 168908553) is 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine is c1ccc(-c2cc(-c3ccc4oc5cccc(-c6nc(-c7ccc8c(c7)oc7ccccc78)nc(-c7cccc8c9ccccc9c9ccccc9c78)n6)c5c4c3)cc3oc4ccccc4c23)cc1.

What is the InChIKey of 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine?

The InChIKey is PLDRSCZXSKMXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H35N3O3/c1-2-14-36(15-3-1)50-33-39(35-57-59(50)47-21-9-11-26-53(47)69-57)37-29-31-54-51(32-37)60-49(24-13-27-55(60)67-54)63-65-61(38-28-30-44-43-19-8-10-25-52(43)68-56(44)34-38)64-62(66-63)48-23-12-22-46-42-17-5-4-16-40(42)41-18-6-7-20-45(41)58(46)48/h1-35H.

What are the key properties of 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine?

2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine has a molecular weight of 881.99 g/mol, XLogP of 17.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-[8-(1-phenyldibenzofuran-3-yl)dibenzofuran-1-yl]-6-triphenylen-1-yl-1,3,5-triazine is sourced from PubChem (CID 168908553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).