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

C49H32N2O2 — CID 138576153

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

4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-2-phenyl-6-triphenylen-2-ylpyrimidine (PubChem CID 138576153) has the molecular formula C49H32N2O2 and a molecular weight of 680.81 g/mol. Its IUPAC name is 4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-2-phenyl-6-triphenylen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-2-phenyl-6-triphenylen-2-ylpyrimidine
• PubChem CID: 138576153
• Molecular Formula: C49H32N2O2
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.25
• IUPAC Name: 4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-2-phenyl-6-triphenylen-2-ylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2Oc2ccc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc(-c4ccccc4)n3)cc2O1
• InChI: InChI=1S/C49H32N2O2/c1-49(2)39-19-11-10-18-37(39)46-40(49)23-25-44-47(46)53-43-24-21-31(27-45(43)52-44)42-28-41(50-48(51-42)29-12-4-3-5-13-29)30-20-22-36-34-16-7-6-14-32(34)33-15-8-9-17-35(33)38(36)26-30/h3-28H,1-2H3
• InChIKey: FBLWFNZZBSZMLL-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	13.14
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-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-2-phenyl-6-triphenylen-2-ylpyrimidine?

The IUPAC name of 4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-2-phenyl-6-triphenylen-2-ylpyrimidine (CID 138576153) is 4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-2-phenyl-6-triphenylen-2-ylpyrimidine.

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

The canonical SMILES for 4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-2-phenyl-6-triphenylen-2-ylpyrimidine is CC1(C)c2ccccc2-c2c1ccc1c2Oc2ccc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc(-c4ccccc4)n3)cc2O1.

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

The InChIKey is FBLWFNZZBSZMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O2/c1-49(2)39-19-11-10-18-37(39)46-40(49)23-25-44-47(46)53-43-24-21-31(27-45(43)52-44)42-28-41(50-48(51-42)29-12-4-3-5-13-29)30-20-22-36-34-16-7-6-14-32(34)33-15-8-9-17-35(33)38(36)26-30/h3-28H,1-2H3.

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

4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-2-phenyl-6-triphenylen-2-ylpyrimidine has a molecular weight of 680.81 g/mol, XLogP of 13.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-2-phenyl-6-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 138576153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).