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

C49H34N2O2 — CID 138576173

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

4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine (PubChem CID 138576173) has the molecular formula C49H34N2O2 and a molecular weight of 682.82 g/mol. Its IUPAC name is 4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine
• PubChem CID: 138576173
• Molecular Formula: C49H34N2O2
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.26
• IUPAC Name: 4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2Oc2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)ccc2O1
• InChI: InChI=1S/C49H34N2O2/c1-49(2)39-22-10-9-21-38(39)46-40(49)24-26-44-47(46)53-45-29-35(23-25-43(45)52-44)34-18-11-19-36(27-34)42-30-41(32-15-7-4-8-16-32)50-48(51-42)37-20-12-17-33(28-37)31-13-5-3-6-14-31/h3-30H,1-2H3
• InChIKey: JDPGCBKWVYVQPX-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-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine?

The IUPAC name of 4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine (CID 138576173) is 4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine.

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

The canonical SMILES for 4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine is CC1(C)c2ccccc2-c2c1ccc1c2Oc2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)ccc2O1.

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

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

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

4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(3-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-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 138576173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).