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

C47H29N3O2 — CID 170248125

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

4-(6-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 170248125) has the molecular formula C47H29N3O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 4-(6-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4-(6-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
• PubChem CID: 170248125
• Molecular Formula: C47H29N3O2
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.23
• IUPAC Name: 4-(6-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
• SMILES: c1ccc(C2=NC(c3cccc4oc5c(-c6ccc7oc8ccccc8c7c6)cccc5c34)=NC(c3cc4ccccc4c4ccccc34)N2)cc1
• InChI: InChI=1S/C47H29N3O2/c1-2-12-28(13-3-1)45-48-46(50-47(49-45)39-27-29-14-4-5-15-31(29)33-16-6-7-17-34(33)39)37-21-11-23-42-43(37)36-20-10-19-32(44(36)52-42)30-24-25-41-38(26-30)35-18-8-9-22-40(35)51-41/h1-27,47H,(H,48,49,50)
• InChIKey: YAQSNQDOEWBCQM-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 63.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	1
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 4-(6-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,2-dihydro-1,3,5-triazine?

The IUPAC name of 4-(6-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,2-dihydro-1,3,5-triazine (CID 170248125) is 4-(6-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,2-dihydro-1,3,5-triazine.

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

The canonical SMILES for 4-(6-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cccc4oc5c(-c6ccc7oc8ccccc8c7c6)cccc5c34)=NC(c3cc4ccccc4c4ccccc34)N2)cc1.

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

The InChIKey is YAQSNQDOEWBCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O2/c1-2-12-28(13-3-1)45-48-46(50-47(49-45)39-27-29-14-4-5-15-31(29)33-16-6-7-17-34(33)39)37-21-11-23-42-43(37)36-20-10-19-32(44(36)52-42)30-24-25-41-38(26-30)35-18-8-9-22-40(35)51-41/h1-27,47H,(H,48,49,50).

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

4-(6-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 667.77 g/mol, XLogP of 11.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 170248125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).