4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine

C49H33N5S — CID 138655148

About 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine

4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine (PubChem CID 138655148) has the molecular formula C49H33N5S and a molecular weight of 723.91 g/mol. Its IUPAC name is 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
• PubChem CID: 138655148
• Molecular Formula: C49H33N5S
• Molecular Weight: 723.91 g/mol
• Exact Mass: 723.25
• IUPAC Name: 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
• SMILES: c1ccc(C2=NC(c3cccc(-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccccc5)n4)c3)N=C(c3cccc(-c4ccccc4)c3)N2)cc1
• InChI: InChI=1S/C49H33N5S/c1-4-14-32(15-5-1)35-20-12-22-38(28-35)48-52-47(34-18-8-3-9-19-34)53-49(54-48)39-23-13-21-36(29-39)42-31-43(51-46(50-42)33-16-6-2-7-17-33)37-26-27-41-40-24-10-11-25-44(40)55-45(41)30-37/h1-31,49H,(H,52,53,54)
• InChIKey: OUJVEODZKPBRSZ-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.91
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine (CID 138655148) is 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine.

What is the SMILES notation for 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?

The canonical SMILES for 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cccc(-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccccc5)n4)c3)N=C(c3cccc(-c4ccccc4)c3)N2)cc1.

What is the InChIKey of 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?

The InChIKey is OUJVEODZKPBRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N5S/c1-4-14-32(15-5-1)35-20-12-22-38(28-35)48-52-47(34-18-8-3-9-19-34)53-49(54-48)39-23-13-21-36(29-39)42-31-43(51-46(50-42)33-16-6-2-7-17-33)37-26-27-41-40-24-10-11-25-44(40)55-45(41)30-37/h1-31,49H,(H,52,53,54).

What are the key properties of 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?

4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 723.91 g/mol, XLogP of 12.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 138655148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).