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

C47H32N2O2 — CID 138576140

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

2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine (PubChem CID 138576140) has the molecular formula C47H32N2O2 and a molecular weight of 656.79 g/mol. Its IUPAC name is 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
• PubChem CID: 138576140
• Molecular Formula: C47H32N2O2
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.25
• IUPAC Name: 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2Oc2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccc6ccccc6c5)n4)c3)ccc2O1
• InChI: InChI=1S/C47H32N2O2/c1-47(2)37-18-9-8-17-36(37)44-38(47)22-24-42-45(44)51-43-27-33(21-23-41(43)50-42)32-15-10-16-35(26-32)46-48-39(30-12-4-3-5-13-30)28-40(49-46)34-20-19-29-11-6-7-14-31(29)25-34/h3-28H,1-2H3
• InChIKey: OXSSGCAVWNNNBM-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine?

The IUPAC name of 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine (CID 138576140) is 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine.

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

The canonical SMILES for 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine is CC1(C)c2ccccc2-c2c1ccc1c2Oc2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccc6ccccc6c5)n4)c3)ccc2O1.

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

The InChIKey is OXSSGCAVWNNNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2O2/c1-47(2)37-18-9-8-17-36(37)44-38(47)22-24-42-45(44)51-43-27-33(21-23-41(43)50-42)32-15-10-16-35(26-32)46-48-39(30-12-4-3-5-13-30)28-40(49-46)34-20-19-29-11-6-7-14-31(29)25-34/h3-28H,1-2H3.

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

2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine has a molecular weight of 656.79 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine is sourced from PubChem (CID 138576140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).