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

C49H34N2O2 — CID 138575587

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

4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine (PubChem CID 138575587) has the molecular formula C49H34N2O2 and a molecular weight of 682.82 g/mol. Its IUPAC name is 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
• PubChem CID: 138575587
• Molecular Formula: C49H34N2O2
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.26
• IUPAC Name: 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccccc4)nc(-c4ccccc4)n3)c2O1
• InChI: InChI=1S/C49H34N2O2/c1-49(2)39-26-14-13-24-38(39)45-40(49)28-29-44-47(45)53-43-27-15-25-37(46(43)52-44)34-21-10-12-23-36(34)42-30-41(50-48(51-42)32-18-7-4-8-19-32)35-22-11-9-20-33(35)31-16-5-3-6-17-31/h3-30H,1-2H3
• InChIKey: TVBRUOIKAZGQQM-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 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine?

The IUPAC name of 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine (CID 138575587) is 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine.

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

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

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

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

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

4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-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 4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 138575587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).