6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine

C60H36N4O — CID 162711625

About 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine

6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine (PubChem CID 162711625) has the molecular formula C60H36N4O and a molecular weight of 828.98 g/mol. Its IUPAC name is 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine
• PubChem CID: 162711625
• Molecular Formula: C60H36N4O
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.29
• IUPAC Name: 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine
• SMILES: c1ccc(-c2nc3c(ccc4c(-c5ccc(-c6ccc7c8ccc(-c9cc(-c%10ccccn%10)cc(-c%10ccccn%10)c9)cc8c8ccccc8c7c6)cc5)nc5ccccc5c43)o2)cc1
• InChI: InChI=1S/C60H36N4O/c1-2-12-39(13-3-1)60-64-59-56(65-60)29-28-50-57(59)49-16-6-7-19-55(49)63-58(50)38-22-20-37(21-23-38)40-24-26-47-48-27-25-41(36-52(48)46-15-5-4-14-45(46)51(47)35-40)42-32-43(53-17-8-10-30-61-53)34-44(33-42)54-18-9-11-31-62-54/h1-36H
• InChIKey: YAVWJDKCWHLRMY-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	15.78
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 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine?

The IUPAC name of 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine (CID 162711625) is 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine.

What is the SMILES notation for 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine?

The canonical SMILES for 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine is c1ccc(-c2nc3c(ccc4c(-c5ccc(-c6ccc7c8ccc(-c9cc(-c%10ccccn%10)cc(-c%10ccccn%10)c9)cc8c8ccccc8c7c6)cc5)nc5ccccc5c43)o2)cc1.

What is the InChIKey of 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine?

The InChIKey is YAVWJDKCWHLRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N4O/c1-2-12-39(13-3-1)60-64-59-56(65-60)29-28-50-57(59)49-16-6-7-19-55(49)63-58(50)38-22-20-37(21-23-38)40-24-26-47-48-27-25-41(36-52(48)46-15-5-4-14-45(46)51(47)35-40)42-32-43(53-17-8-10-30-61-53)34-44(33-42)54-18-9-11-31-62-54/h1-36H.

What are the key properties of 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine?

6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine has a molecular weight of 828.98 g/mol, XLogP of 15.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine is sourced from PubChem (CID 162711625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).