2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine

C₄₇H₃₂N₄O — CID 118100071

About 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine

2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine (PubChem CID 118100071) has the molecular formula C₄₇H₃₂N₄O and a molecular weight of 668.80 g/mol. Its IUPAC name is 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine
• PubChem CID: 118100071
• Molecular Formula: C₄₇H₃₂N₄O
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.26
• IUPAC Name: 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)c21
• InChI: InChI=1S/C47H32N4O/c1-47(2)38-16-5-3-13-37(38)44-42(47)43(33-27-31(39-17-7-9-24-48-39)26-32(28-33)40-18-8-10-25-49-40)50-46(51-44)30-22-20-29(21-23-30)34-14-11-15-36-35-12-4-6-19-41(35)52-45(34)36/h3-28H,1-2H3
• InChIKey: PAWZNAIXHYLAAQ-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine?

The IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine (CID 118100071) is 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine.

What is the SMILES notation for 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine?

The canonical SMILES for 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine is CC1(C)c2ccccc2-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)c21.

What is the InChIKey of 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine?

The InChIKey is PAWZNAIXHYLAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4O/c1-47(2)38-16-5-3-13-37(38)44-42(47)43(33-27-31(39-17-7-9-24-48-39)26-32(28-33)40-18-8-10-25-49-40)50-46(51-44)30-22-20-29(21-23-30)34-14-11-15-36-35-12-4-6-19-41(35)52-45(34)36/h3-28H,1-2H3.

What are the key properties of 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine?

2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine has a molecular weight of 668.80 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine is sourced from PubChem (CID 118100071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118100071 — identifiers, structure, computed properties (public domain)

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