2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C49H27N5S3 — CID 153309486

About 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 153309486) has the molecular formula C49H27N5S3 and a molecular weight of 781.99 g/mol. Its IUPAC name is 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 153309486
• Molecular Formula: C49H27N5S3
• Molecular Weight: 781.99 g/mol
• Exact Mass: 781.14
• IUPAC Name: 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5c34)n2)cc1
• InChI: InChI=1S/C49H27N5S3/c1-3-14-28(15-4-1)43-45-44(31-19-8-10-24-36(31)57-45)51-47(50-43)33-21-12-26-38-41(33)42-34(22-13-27-39(42)56-38)49-53-46(29-16-5-2-6-17-29)52-48(54-49)32-20-11-25-37-40(32)30-18-7-9-23-35(30)55-37/h1-27H
• InChIKey: HUAPQHGBFADHML-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 64.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.99
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 153309486) is 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5c34)n2)cc1.

What is the InChIKey of 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is HUAPQHGBFADHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N5S3/c1-3-14-28(15-4-1)43-45-44(31-19-8-10-24-36(31)57-45)51-47(50-43)33-21-12-26-38-41(33)42-34(22-13-27-39(42)56-38)49-53-46(29-16-5-2-6-17-29)52-48(54-49)32-20-11-25-37-40(32)30-18-7-9-23-35(30)55-37/h1-27H.

What are the key properties of 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 781.99 g/mol, XLogP of 14.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 153309486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).