2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine

C45H25N3OS2 — CID 129223965

About 2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine

2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 129223965) has the molecular formula C45H25N3OS2 and a molecular weight of 687.85 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine
• PubChem CID: 129223965
• Molecular Formula: C45H25N3OS2
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.14
• IUPAC Name: 2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine
• SMILES: c1ccc2c(c1)Sc1cccc(-c3nc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc(-c4cccc5c4oc4ccccc45)n3)c1S2
• InChI: InChI=1S/C45H25N3OS2/c1-2-13-29-27(11-1)28-12-3-4-14-30(28)36-25-26(23-24-31(29)36)43-46-44(34-17-9-16-33-32-15-5-6-19-37(32)49-41(33)34)48-45(47-43)35-18-10-22-40-42(35)51-39-21-8-7-20-38(39)50-40/h1-25H
• InChIKey: HTNCJYHHMANGEK-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 51.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	12.85
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-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine (CID 129223965) is 2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine is c1ccc2c(c1)Sc1cccc(-c3nc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc(-c4cccc5c4oc4ccccc45)n3)c1S2.

What is the InChIKey of 2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine?

The InChIKey is HTNCJYHHMANGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3OS2/c1-2-13-29-27(11-1)28-12-3-4-14-30(28)36-25-26(23-24-31(29)36)43-46-44(34-17-9-16-33-32-15-5-6-19-37(32)49-41(33)34)48-45(47-43)35-18-10-22-40-42(35)51-39-21-8-7-20-38(39)50-40/h1-25H.

What are the key properties of 2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine?

2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 687.85 g/mol, XLogP of 12.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 129223965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).