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

C44H26N4S2 — CID 154978829

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

2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154978829) has the molecular formula C44H26N4S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 154978829
• Molecular Formula: C44H26N4S2
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.16
• IUPAC Name: 2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)ccc34)n2)cc1
• InChI: InChI=1S/C44H26N4S2/c1-4-13-27(14-5-1)35-26-36(28-15-6-2-7-16-28)46-44(45-35)34-21-12-20-32-31-24-23-30(25-38(31)50-41(32)34)43-47-39(29-17-8-3-9-18-29)42-40(48-43)33-19-10-11-22-37(33)49-42/h1-26H
• InChIKey: MFEPAZFBNVXWRY-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 2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 154978829) is 2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)ccc34)n2)cc1.

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

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

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

2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-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 2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154978829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).