2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C₄₅H₂₉N₅S — CID 163807686

About 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163807686) has the molecular formula C₄₅H₂₉N₅S and a molecular weight of 671.83 g/mol. Its IUPAC name is 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 163807686
• Molecular Formula: C₄₅H₂₉N₅S
• Molecular Weight: 671.83 g/mol
• Exact Mass: 671.21
• IUPAC Name: 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4ccc(-c5cc6ccccc6s5)cc4)c3)n2)cc1
• InChI: InChI=1S/C45H29N5S/c1-3-10-33(11-4-1)43-48-44(34-12-5-2-6-13-34)50-45(49-43)39-27-37(26-38(28-39)31-18-22-35(23-19-31)42-46-24-9-25-47-42)30-16-20-32(21-17-30)41-29-36-14-7-8-15-40(36)51-41/h1-29H
• InChIKey: NKLIXAMEUIFXQL-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.83
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 163807686) is 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4ccc(-c5cc6ccccc6s5)cc4)c3)n2)cc1.

What is the InChIKey of 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is NKLIXAMEUIFXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5S/c1-3-10-33(11-4-1)43-48-44(34-12-5-2-6-13-34)50-45(49-43)39-27-37(26-38(28-39)31-18-22-35(23-19-31)42-46-24-9-25-47-42)30-16-20-32(21-17-30)41-29-36-14-7-8-15-40(36)51-41/h1-29H.

What are the key properties of 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 671.83 g/mol, XLogP of 11.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163807686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163807686 — identifiers, structure, computed properties (public domain)

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