2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine

C₂₇H₁₇N₃S — CID 155079127

About 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine

2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155079127) has the molecular formula C₂₇H₁₇N₃S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 155079127
• Molecular Formula: C₂₇H₁₇N₃S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.11
• IUPAC Name: 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1cncc(-c2ccc(-c3ccnc(-c4cccc5c4sc4ccccc45)n3)cc2)c1
• InChI: InChI=1S/C27H17N3S/c1-2-9-25-21(6-1)22-7-3-8-23(26(22)31-25)27-29-16-14-24(30-27)19-12-10-18(11-13-19)20-5-4-15-28-17-20/h1-17H
• InChIKey: KCHXSZGPBZBYCU-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine (CID 155079127) is 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2ccc(-c3ccnc(-c4cccc5c4sc4ccccc45)n3)cc2)c1.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is KCHXSZGPBZBYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3S/c1-2-9-25-21(6-1)22-7-3-8-23(26(22)31-25)27-29-16-14-24(30-27)19-12-10-18(11-13-19)20-5-4-15-28-17-20/h1-17H.

What are the key properties of 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine?

2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 415.52 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155079127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155079127 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.