2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine

C49H29N3O — CID 166742560

About 2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine

2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 166742560) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 166742560
• Molecular Formula: C49H29N3O
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.23
• IUPAC Name: 2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cc5ccccc5c5ccccc45)n3)c3c(c2)oc2ccccc23)cc1
• InChI: InChI=1S/C49H29N3O/c1-2-14-30(15-3-1)33-28-43(46-40-24-12-13-25-44(40)53-45(46)29-33)49-51-47(41-26-31-16-4-6-18-34(31)36-20-8-10-22-38(36)41)50-48(52-49)42-27-32-17-5-7-19-35(32)37-21-9-11-23-39(37)42/h1-29H
• InChIKey: GWWHCSQMYUNYQO-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	13.05
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-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine?

The IUPAC name of 2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine (CID 166742560) is 2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine.

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

The canonical SMILES for 2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine is c1ccc(-c2cc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cc5ccccc5c5ccccc45)n3)c3c(c2)oc2ccccc23)cc1.

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

The InChIKey is GWWHCSQMYUNYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-2-14-30(15-3-1)33-28-43(46-40-24-12-13-25-44(40)53-45(46)29-33)49-51-47(41-26-31-16-4-6-18-34(31)36-20-8-10-22-38(36)41)50-48(52-49)42-27-32-17-5-7-19-35(32)37-21-9-11-23-39(37)42/h1-29H.

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

2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 675.79 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 166742560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).