5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline

C50H32N6OS — CID 142592834

About 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline

5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline (PubChem CID 142592834) has the molecular formula C50H32N6OS and a molecular weight of 764.91 g/mol. Its IUPAC name is 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline
• PubChem CID: 142592834
• Molecular Formula: C50H32N6OS
• Molecular Weight: 764.91 g/mol
• Exact Mass: 764.24
• IUPAC Name: 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline
• SMILES: Cc1ccc(-c2nc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6ccccc6c5c4)n3)c3sc4ccccc4c3n2)cc1N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C50H32N6OS/c1-31-25-26-34(30-40(31)56(35-17-7-3-8-18-35)36-19-9-4-10-20-36)48-51-44-38-22-12-14-24-43(38)58-46(44)45(52-48)50-54-47(32-15-5-2-6-16-32)53-49(55-50)33-27-28-42-39(29-33)37-21-11-13-23-41(37)57-42/h2-30H,1H3
• InChIKey: TYQLMHMUASICLP-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 80.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.91
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline?

The IUPAC name of 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline (CID 142592834) is 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline.

What is the SMILES notation for 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline?

The canonical SMILES for 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline is Cc1ccc(-c2nc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6ccccc6c5c4)n3)c3sc4ccccc4c3n2)cc1N(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline?

The InChIKey is TYQLMHMUASICLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N6OS/c1-31-25-26-34(30-40(31)56(35-17-7-3-8-18-35)36-19-9-4-10-20-36)48-51-44-38-22-12-14-24-43(38)58-46(44)45(52-48)50-54-47(32-15-5-2-6-16-32)53-49(55-50)33-27-28-42-39(29-33)37-21-11-13-23-41(37)57-42/h2-30H,1H3.

What are the key properties of 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline?

5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline has a molecular weight of 764.91 g/mol, XLogP of 13.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline is sourced from PubChem (CID 142592834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).