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

C49H29N5OS2 — CID 162457232

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

2-[1-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-ethenyl-1-benzofuran-3-yl]ethenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 162457232) has the molecular formula C49H29N5OS2 and a molecular weight of 767.94 g/mol. Its IUPAC name is 2-[1-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-ethenyl-1-benzofuran-3-yl]ethenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[1-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-ethenyl-1-benzofuran-3-yl]ethenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 162457232
• Molecular Formula: C49H29N5OS2
• Molecular Weight: 767.94 g/mol
• Exact Mass: 767.18
• IUPAC Name: 2-[1-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-ethenyl-1-benzofuran-3-yl]ethenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C=Cc1oc2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)cc2c1C(=C)c1nc(-c2ccccc2)c2sc3ccccc3c2n1
• InChI: InChI=1S/C49H29N5OS2/c1-3-37-42(28(2)46-50-43(29-14-6-4-7-15-29)45-44(51-46)34-19-11-13-21-40(34)57-45)36-27-31(22-24-38(36)55-37)48-52-47(30-16-8-5-9-17-30)53-49(54-48)32-23-25-41-35(26-32)33-18-10-12-20-39(33)56-41/h3-27H,1-2H2
• InChIKey: YCGSGHTUGRUAMV-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 77.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.94
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-ethenyl-1-benzofuran-3-yl]ethenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 162457232) is 2-[1-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-ethenyl-1-benzofuran-3-yl]ethenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[1-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-ethenyl-1-benzofuran-3-yl]ethenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is C=Cc1oc2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)cc2c1C(=C)c1nc(-c2ccccc2)c2sc3ccccc3c2n1.

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

The InChIKey is YCGSGHTUGRUAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS2/c1-3-37-42(28(2)46-50-43(29-14-6-4-7-15-29)45-44(51-46)34-19-11-13-21-40(34)57-45)36-27-31(22-24-38(36)55-37)48-52-47(30-16-8-5-9-17-30)53-49(54-48)32-23-25-41-35(26-32)33-18-10-12-20-39(33)56-41/h3-27H,1-2H2.

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

2-[1-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-ethenyl-1-benzofuran-3-yl]ethenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 767.94 g/mol, XLogP of 13.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-ethenyl-1-benzofuran-3-yl]ethenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 162457232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).