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

C49H28N6OS — CID 149190181

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

4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 149190181) has the molecular formula C49H28N6OS and a molecular weight of 748.87 g/mol. Its IUPAC name is 4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 149190181
• Molecular Formula: C49H28N6OS
• Molecular Weight: 748.87 g/mol
• Exact Mass: 748.20
• IUPAC Name: 4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc4oc5cc(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)ccc5c34)nc(-n3c4ccccc4c4ccccc43)n2)cc1
• InChI: InChI=1S/C49H28N6OS/c1-3-14-29(15-4-1)46-50-43(45-44(51-46)35-20-9-12-25-41(35)57-45)31-26-27-34-40(28-31)56-39-24-13-21-36(42(34)39)48-52-47(30-16-5-2-6-17-30)53-49(54-48)55-37-22-10-7-18-32(37)33-19-8-11-23-38(33)55/h1-28H
• InChIKey: XCRDEDDCILBUDS-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-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 149190181) is 4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc4oc5cc(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)ccc5c34)nc(-n3c4ccccc4c4ccccc43)n2)cc1.

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

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

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

4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[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-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 149190181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).