2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile

C48H28N4O — CID 168774547

About 2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile

2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774547) has the molecular formula C48H28N4O and a molecular weight of 676.78 g/mol. Its IUPAC name is 2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168774547
• Molecular Formula: C48H28N4O
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.23
• IUPAC Name: 2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1cccc(-c2nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)nc(-c3cc4ccccc4c4ccccc34)n2)c1
• InChI: InChI=1S/C48H28N4O/c49-29-35-15-5-6-18-36(35)31-16-10-17-33(26-31)46-50-47(52-48(51-46)42-27-32-14-4-7-19-37(32)39-20-8-9-21-40(39)42)34-24-25-41-44(28-34)53-43-23-11-22-38(45(41)43)30-12-2-1-3-13-30/h1-28H
• InChIKey: UTYOOLSOQHIYBK-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	12.28
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-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774547) is 2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1cccc(-c2nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)nc(-c3cc4ccccc4c4ccccc34)n2)c1.

What is the InChIKey of 2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is UTYOOLSOQHIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O/c49-29-35-15-5-6-18-36(35)31-16-10-17-33(26-31)46-50-47(52-48(51-46)42-27-32-14-4-7-19-37(32)39-20-8-9-21-40(39)42)34-24-25-41-44(28-34)53-43-23-11-22-38(45(41)43)30-12-2-1-3-13-30/h1-28H.

What are the key properties of 2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 676.78 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).