4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine

C₄₄H₂₈N₄O₂ — CID 146666555

About 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 146666555) has the molecular formula C₄₄H₂₈N₄O₂ and a molecular weight of 644.73 g/mol. Its IUPAC name is 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 146666555
• Molecular Formula: C₄₄H₂₈N₄O₂
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.22
• IUPAC Name: 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6cccnc6)c(-c6cccnc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C44H28N4O2/c1-3-9-29(10-4-1)30-15-17-31(18-16-30)38-26-39(48-44(47-38)32-11-5-2-6-12-32)33-19-20-40-41(23-33)50-43-25-37(35-14-8-22-46-28-35)36(24-42(43)49-40)34-13-7-21-45-27-34/h1-28H
• InChIKey: VFRKKMQDXWJTAR-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 146666555) is 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6cccnc6)c(-c6cccnc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is VFRKKMQDXWJTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O2/c1-3-9-29(10-4-1)30-15-17-31(18-16-30)38-26-39(48-44(47-38)32-11-5-2-6-12-32)33-19-20-40-41(23-33)50-43-25-37(35-14-8-22-46-28-35)36(24-42(43)49-40)34-13-7-21-45-27-34/h1-28H.

What are the key properties of 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 644.73 g/mol, XLogP of 11.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 146666555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146666555 — identifiers, structure, computed properties (public domain)

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