4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine

C51H34N2O2 — CID 138576184

About 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine

4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine (PubChem CID 138576184) has the molecular formula C51H34N2O2 and a molecular weight of 706.85 g/mol. Its IUPAC name is 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine
• PubChem CID: 138576184
• Molecular Formula: C51H34N2O2
• Molecular Weight: 706.85 g/mol
• Exact Mass: 706.26
• IUPAC Name: 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccccc3-c3cc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccccc4)n3)c2O1
• InChI: InChI=1S/C51H34N2O2/c1-51(2)41-21-11-10-19-40(41)47-42(51)27-28-46-49(47)55-45-22-12-20-39(48(45)54-46)37-17-8-9-18-38(37)44-30-43(52-50(53-44)32-14-4-3-5-15-32)34-25-26-36-33(29-34)24-23-31-13-6-7-16-35(31)36/h3-30H,1-2H3
• InChIKey: IVZXMPKVCVQKAG-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.85
LogP ≤ 5	13.66
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-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine?

The IUPAC name of 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine (CID 138576184) is 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine.

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

The canonical SMILES for 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine is CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccccc3-c3cc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccccc4)n3)c2O1.

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

The InChIKey is IVZXMPKVCVQKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2O2/c1-51(2)41-21-11-10-19-40(41)47-42(51)27-28-46-49(47)55-45-22-12-20-39(48(45)54-46)37-17-8-9-18-38(37)44-30-43(52-50(53-44)32-14-4-3-5-15-32)34-25-26-36-33(29-34)24-23-31-13-6-7-16-35(31)36/h3-30H,1-2H3.

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

4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine has a molecular weight of 706.85 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-2-phenylpyrimidine is sourced from PubChem (CID 138576184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).