2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine

C51H29N3O2 — CID 140946810

About 2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine

2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine (PubChem CID 140946810) has the molecular formula C51H29N3O2 and a molecular weight of 715.81 g/mol. Its IUPAC name is 2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 140946810
• Molecular Formula: C51H29N3O2
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.23
• IUPAC Name: 2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7c(ccc8c9ccccc9ccc78)c6)cc5c34)n2)cc1
• InChI: InChI=1S/C51H29N3O2/c1-2-10-31(11-3-1)49-52-50(35-20-25-41-40-13-6-7-15-44(40)56-47(41)29-35)54-51(53-49)42-14-8-16-46-48(42)43-28-33(21-26-45(43)55-46)32-18-22-37-34(27-32)19-24-38-36-12-5-4-9-30(36)17-23-39(37)38/h1-29H
• InChIKey: QQSPLOIWTUEXTL-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-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine (CID 140946810) is 2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7c(ccc8c9ccccc9ccc78)c6)cc5c34)n2)cc1.

What is the InChIKey of 2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine?

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

What are the key properties of 2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine?

2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-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-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 140946810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).