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

C49H34N2O2 — CID 138575721

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

2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine (PubChem CID 138575721) has the molecular formula C49H34N2O2 and a molecular weight of 682.82 g/mol. Its IUPAC name is 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
• PubChem CID: 138575721
• Molecular Formula: C49H34N2O2
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.26
• IUPAC Name: 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5-c5ccccc5)n4)c3)c2O1
• InChI: InChI=1S/C49H34N2O2/c1-49(2)39-25-12-11-23-38(39)45-40(49)27-28-44-47(45)53-43-26-14-24-36(46(43)52-44)33-19-13-20-34(29-33)48-50-41(32-17-7-4-8-18-32)30-42(51-48)37-22-10-9-21-35(37)31-15-5-3-6-16-31/h3-30H,1-2H3
• InChIKey: JLCIRSDCJVUZJL-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	13.02
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-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine?

The IUPAC name of 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine (CID 138575721) is 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine.

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

The canonical SMILES for 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine is CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5-c5ccccc5)n4)c3)c2O1.

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

The InChIKey is JLCIRSDCJVUZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2O2/c1-49(2)39-25-12-11-23-38(39)45-40(49)27-28-44-47(45)53-43-26-14-24-36(46(43)52-44)33-19-13-20-34(29-33)48-50-41(32-17-7-4-8-18-32)30-42(51-48)37-22-10-9-21-35(37)31-15-5-3-6-16-31/h3-30H,1-2H3.

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

2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine has a molecular weight of 682.82 g/mol, XLogP of 13.02, 5 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-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 138575721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).