9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole

C52H32N4O — CID 176764347

About 9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole

9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole (PubChem CID 176764347) has the molecular formula C52H32N4O and a molecular weight of 728.86 g/mol. Its IUPAC name is 9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
• PubChem CID: 176764347
• Molecular Formula: C52H32N4O
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.26
• IUPAC Name: 9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4-c4cccc5ccc6nc(-c7ccccc7)oc6c45)nc(-c4cc5ccccc5c5ccccc45)n3)c2)cc1
• InChI: InChI=1S/C52H32N4O/c1-3-15-33(16-4-1)36-21-13-22-38(31-36)49-54-50(56-51(55-49)45-32-37-19-7-8-23-39(37)40-24-9-10-25-41(40)45)44-27-12-11-26-42(44)43-28-14-20-34-29-30-46-48(47(34)43)57-52(53-46)35-17-5-2-6-18-35/h1-32H
• InChIKey: AREQSKCRXBJMOE-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	13.47
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 9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole?

The IUPAC name of 9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole (CID 176764347) is 9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole.

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

The canonical SMILES for 9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole is c1ccc(-c2cccc(-c3nc(-c4ccccc4-c4cccc5ccc6nc(-c7ccccc7)oc6c45)nc(-c4cc5ccccc5c5ccccc45)n3)c2)cc1.

What is the InChIKey of 9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole?

The InChIKey is AREQSKCRXBJMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O/c1-3-15-33(16-4-1)36-21-13-22-38(31-36)49-54-50(56-51(55-49)45-32-37-19-7-8-23-39(37)40-24-9-10-25-41(40)45)44-27-12-11-26-42(44)43-28-14-20-34-29-30-46-48(47(34)43)57-52(53-46)35-17-5-2-6-18-35/h1-32H.

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

9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole has a molecular weight of 728.86 g/mol, XLogP of 13.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole is sourced from PubChem (CID 176764347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).