2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C49H28N6S2 — CID 154978453

About 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154978453) has the molecular formula C49H28N6S2 and a molecular weight of 764.94 g/mol. Its IUPAC name is 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 154978453
• Molecular Formula: C49H28N6S2
• Molecular Weight: 764.94 g/mol
• Exact Mass: 764.18
• IUPAC Name: 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4sc5cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc5c4c3)nc(-n3c4ccccc4c4ccccc43)n2)cc1
• InChI: InChI=1S/C49H28N6S2/c1-3-13-29(14-4-1)43-45-44(36-19-9-12-22-40(36)57-45)51-47(50-43)32-23-25-35-37-27-31(24-26-41(37)56-42(35)28-32)48-52-46(30-15-5-2-6-16-30)53-49(54-48)55-38-20-10-7-17-33(38)34-18-8-11-21-39(34)55/h1-28H
• InChIKey: DBRBFEDWORFLAL-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 69.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.94
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 154978453) is 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4sc5cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc5c4c3)nc(-n3c4ccccc4c4ccccc43)n2)cc1.

What is the InChIKey of 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is DBRBFEDWORFLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N6S2/c1-3-13-29(14-4-1)43-45-44(36-19-9-12-22-40(36)57-45)51-47(50-43)32-23-25-35-37-27-31(24-26-41(37)56-42(35)28-32)48-52-46(30-15-5-2-6-16-30)53-49(54-48)55-38-20-10-7-17-33(38)34-18-8-11-21-39(34)55/h1-28H.

What are the key properties of 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 764.94 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154978453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).