4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine

C65H40N2O2 — CID 138576040

About 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine

4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine (PubChem CID 138576040) has the molecular formula C65H40N2O2 and a molecular weight of 881.05 g/mol. Its IUPAC name is 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine
• PubChem CID: 138576040
• Molecular Formula: C65H40N2O2
• Molecular Weight: 881.05 g/mol
• Exact Mass: 880.31
• IUPAC Name: 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)Oc4c(ccc6c4-c4ccccc4C6(c4ccccc4)c4ccccc4)O5)c3)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C65H40N2O2/c1-4-17-41(18-5-1)64-66-57(40-58(67-64)45-31-33-52-50-27-11-10-25-48(50)49-26-12-13-28-51(49)54(52)38-45)44-20-16-19-42(37-44)43-32-35-59-61(39-43)69-63-60(68-59)36-34-56-62(63)53-29-14-15-30-55(53)65(56,46-21-6-2-7-22-46)47-23-8-3-9-24-47/h1-40H
• InChIKey: WMTQRPHVAPVIEH-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.05
LogP ≤ 5	16.87
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 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine?

The IUPAC name of 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine (CID 138576040) is 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine.

What is the SMILES notation for 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine?

The canonical SMILES for 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)Oc4c(ccc6c4-c4ccccc4C6(c4ccccc4)c4ccccc4)O5)c3)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1.

What is the InChIKey of 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine?

The InChIKey is WMTQRPHVAPVIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N2O2/c1-4-17-41(18-5-1)64-66-57(40-58(67-64)45-31-33-52-50-27-11-10-25-48(50)49-26-12-13-28-51(49)54(52)38-45)44-20-16-19-42(37-44)43-32-35-59-61(39-43)69-63-60(68-59)36-34-56-62(63)53-29-14-15-30-55(53)65(56,46-21-6-2-7-22-46)47-23-8-3-9-24-47/h1-40H.

What are the key properties of 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine?

4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine has a molecular weight of 881.05 g/mol, XLogP of 16.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 138576040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).