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

C49H28N6OS — CID 142592805

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

4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142592805) has the molecular formula C49H28N6OS and a molecular weight of 748.87 g/mol. Its IUPAC name is 4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 142592805
• Molecular Formula: C49H28N6OS
• Molecular Weight: 748.87 g/mol
• Exact Mass: 748.20
• IUPAC Name: 4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3nc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)nc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C49H28N6OS/c1-3-14-29(15-4-1)46-52-47(30-26-27-40-37(28-30)33-19-8-11-24-39(33)56-40)54-49(53-46)43-45-42(35-20-9-12-25-41(35)57-45)50-48(51-43)36-22-13-21-34-32-18-7-10-23-38(32)55(44(34)36)31-16-5-2-6-17-31/h1-28H
• InChIKey: LWOVGIHHLNYODB-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 82.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.87
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 142592805) is 4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3nc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)nc4c3sc3ccccc34)n2)cc1.

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

The InChIKey is LWOVGIHHLNYODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N6OS/c1-3-14-29(15-4-1)46-52-47(30-26-27-40-37(28-30)33-19-8-11-24-39(33)56-40)54-49(53-46)43-45-42(35-20-9-12-25-41(35)57-45)50-48(51-43)36-22-13-21-34-32-18-7-10-23-38(32)55(44(34)36)31-16-5-2-6-17-31/h1-28H.

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

4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 748.87 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142592805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).