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

C65H40N2O2 — CID 138575109

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

2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine (PubChem CID 138575109) has the molecular formula C65H40N2O2 and a molecular weight of 881.05 g/mol. Its IUPAC name is 2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine
• PubChem CID: 138575109
• Molecular Formula: C65H40N2O2
• Molecular Weight: 881.05 g/mol
• Exact Mass: 880.31
• IUPAC Name: 2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3ccc(-c4cccc5c4Oc4c(ccc6c4-c4ccccc4C6(c4ccccc4)c4ccccc4)O5)cc3)n2)cc1
• InChI: InChI=1S/C65H40N2O2/c1-4-17-42(18-5-1)57-40-58(44-35-36-52-50-25-11-10-23-48(50)49-24-12-13-26-51(49)54(52)39-44)67-64(66-57)43-33-31-41(32-34-43)47-28-16-30-59-62(47)69-63-60(68-59)38-37-56-61(63)53-27-14-15-29-55(53)65(56,45-19-6-2-7-20-45)46-21-8-3-9-22-46/h1-40H
• InChIKey: DNMZANLWWFPSTF-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 2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine?

The IUPAC name of 2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine (CID 138575109) is 2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine.

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

The canonical SMILES for 2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine is c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3ccc(-c4cccc5c4Oc4c(ccc6c4-c4ccccc4C6(c4ccccc4)c4ccccc4)O5)cc3)n2)cc1.

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

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

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

2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-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 2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 138575109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).