2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C49H29N5S2 — CID 155050241

About 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155050241) has the molecular formula C49H29N5S2 and a molecular weight of 751.94 g/mol. Its IUPAC name is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 155050241
• Molecular Formula: C49H29N5S2
• Molecular Weight: 751.94 g/mol
• Exact Mass: 751.19
• IUPAC Name: 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc5sc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c5c4)nc4c3sc3ccccc34)c2)cc1
• InChI: InChI=1S/C49H29N5S2/c1-4-13-30(14-5-1)33-19-12-20-34(27-33)43-45-44(38-21-10-11-22-40(38)56-45)51-48(50-43)35-24-26-41-39(28-35)37-25-23-36(29-42(37)55-41)49-53-46(31-15-6-2-7-16-31)52-47(54-49)32-17-8-3-9-18-32/h1-29H
• InChIKey: TVJRDNANBYRRQM-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.94
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 155050241) is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccc5sc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c5c4)nc4c3sc3ccccc34)c2)cc1.

What is the InChIKey of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is TVJRDNANBYRRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5S2/c1-4-13-30(14-5-1)33-19-12-20-34(27-33)43-45-44(38-21-10-11-22-40(38)56-45)51-48(50-43)35-24-26-41-39(28-35)37-25-23-36(29-42(37)55-41)49-53-46(31-15-6-2-7-16-31)52-47(54-49)32-17-8-3-9-18-32/h1-29H.

What are the key properties of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 751.94 g/mol, XLogP of 13.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155050241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).