2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline

C55H33N3S — CID 161198535

About 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline

2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline (PubChem CID 161198535) has the molecular formula C55H33N3S and a molecular weight of 767.96 g/mol. Its IUPAC name is 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

• Compound Name: 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
• PubChem CID: 161198535
• Molecular Formula: C55H33N3S
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.24
• IUPAC Name: 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc5nc(-c6ccc7c8ccccc8c8ccccc8c7c6)c6sc7ccccc7c6c5c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C55H33N3S/c1-3-14-34(15-4-1)49-33-50(58-55(57-49)35-16-5-2-6-17-35)38-19-13-18-36(30-38)37-27-29-48-47(31-37)52-45-24-11-12-25-51(45)59-54(52)53(56-48)39-26-28-44-42-22-8-7-20-40(42)41-21-9-10-23-43(41)46(44)32-39/h1-33H
• InChIKey: OPOJXFZSXLSVIW-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline?

The IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline (CID 161198535) is 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline.

What is the SMILES notation for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline?

The canonical SMILES for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2cc(-c3cccc(-c4ccc5nc(-c6ccc7c8ccccc8c8ccccc8c7c6)c6sc7ccccc7c6c5c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline?

The InChIKey is OPOJXFZSXLSVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S/c1-3-14-34(15-4-1)49-33-50(58-55(57-49)35-16-5-2-6-17-35)38-19-13-18-36(30-38)37-27-29-48-47(31-37)52-45-24-11-12-25-51(45)59-54(52)53(56-48)39-26-28-44-42-22-8-7-20-40(42)41-21-9-10-23-43(41)46(44)32-39/h1-33H.

What are the key properties of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline?

2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 767.96 g/mol, XLogP of 15.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 161198535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).