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

C51H29N3O2 — CID 170363777

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

2-(3-dibenzofuran-4-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 170363777) has the molecular formula C51H29N3O2 and a molecular weight of 715.81 g/mol. Its IUPAC name is 2-(3-dibenzofuran-4-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-dibenzofuran-4-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 170363777
• Molecular Formula: C51H29N3O2
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.23
• IUPAC Name: 2-(3-dibenzofuran-4-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1ccc2cc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cc(-c5cccc6c5oc5ccccc56)cc5oc6ccccc6c45)n3)ccc2c1
• InChI: InChI=1S/C51H29N3O2/c1-2-13-31-26-33(25-24-30(31)12-1)49-52-50(42-27-32-14-3-4-15-35(32)37-16-5-6-17-38(37)42)54-51(53-49)43-28-34(29-46-47(43)41-19-8-10-23-45(41)55-46)36-20-11-21-40-39-18-7-9-22-44(39)56-48(36)40/h1-29H
• InChIKey: IWKDKWLKIXXYQP-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	13.80
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-(3-dibenzofuran-4-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-(3-dibenzofuran-4-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine (CID 170363777) is 2-(3-dibenzofuran-4-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine.

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

The canonical SMILES for 2-(3-dibenzofuran-4-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine is c1ccc2cc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cc(-c5cccc6c5oc5ccccc56)cc5oc6ccccc6c45)n3)ccc2c1.

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

The InChIKey is IWKDKWLKIXXYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O2/c1-2-13-31-26-33(25-24-30(31)12-1)49-52-50(42-27-32-14-3-4-15-35(32)37-16-5-6-17-38(37)42)54-51(53-49)43-28-34(29-46-47(43)41-19-8-10-23-45(41)55-46)36-20-11-21-40-39-18-7-9-22-44(39)56-48(36)40/h1-29H.

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

2-(3-dibenzofuran-4-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 715.81 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-dibenzofuran-4-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 170363777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).