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

C53H31N3O — CID 166742423

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

2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 166742423) has the molecular formula C53H31N3O and a molecular weight of 725.85 g/mol. Its IUPAC name is 2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 166742423
• Molecular Formula: C53H31N3O
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.25
• IUPAC Name: 2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1ccc2c(-c3ccc(-c4nc(-c5ccc6ccc7ccccc7c6c5)nc(-c5cc6ccccc6c6ccccc56)n4)c4c3oc3ccccc34)cccc2c1
• InChI: InChI=1S/C53H31N3O/c1-4-16-37-32(12-1)15-11-22-41(37)43-28-29-45(49-44-21-9-10-23-48(44)57-50(43)49)52-54-51(36-27-26-34-25-24-33-13-2-5-17-38(33)46(34)31-36)55-53(56-52)47-30-35-14-3-6-18-39(35)40-19-7-8-20-42(40)47/h1-31H
• InChIKey: XXIXHKVOKWASAX-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.85
LogP ≤ 5	14.20
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-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine (CID 166742423) is 2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine.

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

The canonical SMILES for 2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine is c1ccc2c(-c3ccc(-c4nc(-c5ccc6ccc7ccccc7c6c5)nc(-c5cc6ccccc6c6ccccc56)n4)c4c3oc3ccccc34)cccc2c1.

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

The InChIKey is XXIXHKVOKWASAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3O/c1-4-16-37-32(12-1)15-11-22-41(37)43-28-29-45(49-44-21-9-10-23-48(44)57-50(43)49)52-54-51(36-27-26-34-25-24-33-13-2-5-17-38(33)46(34)31-36)55-53(56-52)47-30-35-14-3-6-18-39(35)40-19-7-8-20-42(40)47/h1-31H.

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

2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 725.85 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 166742423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).