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

C47H34N2O2 — CID 138575970

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

4-(4-buta-1,3-dien-2-ylphenyl)-2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(4-phenylphenyl)pyrimidine (PubChem CID 138575970) has the molecular formula C47H34N2O2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 4-(4-buta-1,3-dien-2-ylphenyl)-2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(4-buta-1,3-dien-2-ylphenyl)-2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 138575970
• Molecular Formula: C47H34N2O2
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.26
• IUPAC Name: 4-(4-buta-1,3-dien-2-ylphenyl)-2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(4-phenylphenyl)pyrimidine
• SMILES: C=CC(=C)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4c3Oc3c(ccc5c3-c3ccccc3C5(C)C)O4)n2)cc1
• InChI: InChI=1S/C47H34N2O2/c1-5-29(2)30-18-22-33(23-19-30)39-28-40(34-24-20-32(21-25-34)31-12-7-6-8-13-31)49-46(48-39)36-15-11-17-41-44(36)51-45-42(50-41)27-26-38-43(45)35-14-9-10-16-37(35)47(38,3)4/h5-28H,1-2H2,3-4H3
• InChIKey: XQZHNIZIMFHSNB-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-buta-1,3-dien-2-ylphenyl)-2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-(4-buta-1,3-dien-2-ylphenyl)-2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(4-phenylphenyl)pyrimidine (CID 138575970) is 4-(4-buta-1,3-dien-2-ylphenyl)-2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(4-phenylphenyl)pyrimidine.

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

The canonical SMILES for 4-(4-buta-1,3-dien-2-ylphenyl)-2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(4-phenylphenyl)pyrimidine is C=CC(=C)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4c3Oc3c(ccc5c3-c3ccccc3C5(C)C)O4)n2)cc1.

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

The InChIKey is XQZHNIZIMFHSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2O2/c1-5-29(2)30-18-22-33(23-19-30)39-28-40(34-24-20-32(21-25-34)31-12-7-6-8-13-31)49-46(48-39)36-15-11-17-41-44(36)51-45-42(50-41)27-26-38-43(45)35-14-9-10-16-37(35)47(38,3)4/h5-28H,1-2H2,3-4H3.

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

4-(4-buta-1,3-dien-2-ylphenyl)-2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(4-phenylphenyl)pyrimidine has a molecular weight of 658.80 g/mol, XLogP of 12.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-buta-1,3-dien-2-ylphenyl)-2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 138575970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).