10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole

C52H34N4O — CID 163834073

About 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole

10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole (PubChem CID 163834073) has the molecular formula C52H34N4O and a molecular weight of 730.87 g/mol. Its IUPAC name is 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole.

Molecular Properties

• Compound Name: 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole
• PubChem CID: 163834073
• Molecular Formula: C52H34N4O
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.27
• IUPAC Name: 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3cccc(-c4ccc5c(c4)c4c(c6ccccc65)NC(c5ccccc5)O4)c3)n2)cc1
• InChI: InChI=1S/C52H34N4O/c1-3-13-35(14-4-1)49-54-50(36-25-22-34(23-26-36)40-27-24-33-12-7-8-17-38(33)30-40)56-51(55-49)42-19-11-18-39(31-42)41-28-29-44-43-20-9-10-21-45(43)47-48(46(44)32-41)57-52(53-47)37-15-5-2-6-16-37/h1-32,52-53H
• InChIKey: OGEJWMCTIQUAGC-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	1
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 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole?

The IUPAC name of 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole (CID 163834073) is 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole.

What is the SMILES notation for 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole?

The canonical SMILES for 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole is c1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3cccc(-c4ccc5c(c4)c4c(c6ccccc65)NC(c5ccccc5)O4)c3)n2)cc1.

What is the InChIKey of 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole?

The InChIKey is OGEJWMCTIQUAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4O/c1-3-13-35(14-4-1)49-54-50(36-25-22-34(23-26-36)40-27-24-33-12-7-8-17-38(33)30-40)56-51(55-49)42-19-11-18-39(31-42)41-28-29-44-43-20-9-10-21-45(43)47-48(46(44)32-41)57-52(53-47)37-15-5-2-6-16-37/h1-32,52-53H.

What are the key properties of 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole?

10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole has a molecular weight of 730.87 g/mol, XLogP of 13.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole is sourced from PubChem (CID 163834073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).