4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C44H26N4S2 — CID 149377900

About 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 149377900) has the molecular formula C44H26N4S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 149377900
• Molecular Formula: C44H26N4S2
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.16
• IUPAC Name: 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)cc5c34)n2)cc1
• InChI: InChI=1S/C44H26N4S2/c1-4-13-27(14-5-1)34-26-35(28-15-6-2-7-16-28)46-44(45-34)32-20-12-22-38-39(32)33-25-30(23-24-37(33)49-38)40-42-41(31-19-10-11-21-36(31)50-42)48-43(47-40)29-17-8-3-9-18-29/h1-26H
• InChIKey: YLBSVDMKSBZCEK-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 149377900) is 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)cc5c34)n2)cc1.

What is the InChIKey of 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is YLBSVDMKSBZCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S2/c1-4-13-27(14-5-1)34-26-35(28-15-6-2-7-16-28)46-44(45-34)32-20-12-22-38-39(32)33-25-30(23-24-37(33)49-38)40-42-41(31-19-10-11-21-36(31)50-42)48-43(47-40)29-17-8-3-9-18-29/h1-26H.

What are the key properties of 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 674.85 g/mol, XLogP of 12.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 149377900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).