2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine

C44H24N6S2 — CID 159720479

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

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 159720479) has the molecular formula C44H24N6S2 and a molecular weight of 700.85 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 159720479
• Molecular Formula: C44H24N6S2
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.15
• IUPAC Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: [C-]#[N+]c1ccccc1-c1nc(-c2ccc3sc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)nc2c1sc1ccccc12
• InChI: InChI=1S/C44H24N6S2/c1-45-33-20-10-8-17-29(33)38-40-39(30-18-9-11-21-34(30)52-40)47-43(46-38)28-23-24-35-32(25-28)37-31(19-12-22-36(37)51-35)44-49-41(26-13-4-2-5-14-26)48-42(50-44)27-15-6-3-7-16-27/h2-25H
• InChIKey: RIZKFJMBRABRBZ-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 68.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 159720479) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine is [C-]#[N+]c1ccccc1-c1nc(-c2ccc3sc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)nc2c1sc1ccccc12.

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

The InChIKey is RIZKFJMBRABRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6S2/c1-45-33-20-10-8-17-29(33)38-40-39(30-18-9-11-21-34(30)52-40)47-43(46-38)28-23-24-35-32(25-28)37-31(19-12-22-36(37)51-35)44-49-41(26-13-4-2-5-14-26)48-42(50-44)27-15-6-3-7-16-27/h2-25H.

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

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 700.85 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 159720479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).