2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

C51H29N3O — CID 166741022

About 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (PubChem CID 166741022) has the molecular formula C51H29N3O and a molecular weight of 699.81 g/mol. Its IUPAC name is 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 166741022
• Molecular Formula: C51H29N3O
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.23
• IUPAC Name: 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5cc(-c6ccc7c8c(cccc68)-c6ccccc6-7)ccc5c34)n2)cc1
• InChI: InChI=1S/C51H29N3O/c1-2-12-30(13-3-1)49-52-50(54-51(53-49)44-28-31-14-4-5-15-33(31)35-16-6-9-19-38(35)44)43-22-11-23-45-48(43)42-25-24-32(29-46(42)55-45)34-26-27-41-37-18-8-7-17-36(37)40-21-10-20-39(34)47(40)41/h1-29H
• InChIKey: LILGRHMTHULENE-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (CID 166741022) is 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5cc(-c6ccc7c8c(cccc68)-c6ccccc6-7)ccc5c34)n2)cc1.

What is the InChIKey of 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

The InChIKey is LILGRHMTHULENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O/c1-2-12-30(13-3-1)49-52-50(54-51(53-49)44-28-31-14-4-5-15-33(31)35-16-6-9-19-38(35)44)43-22-11-23-45-48(43)42-25-24-32(29-46(42)55-45)34-26-27-41-37-18-8-7-17-36(37)40-21-10-20-39(34)47(40)41/h1-29H.

What are the key properties of 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine has a molecular weight of 699.81 g/mol, XLogP of 13.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166741022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).