2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C56H36N4S — CID 122628625

About 2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 122628625) has the molecular formula C56H36N4S and a molecular weight of 797.00 g/mol. Its IUPAC name is 2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 122628625
• Molecular Formula: C56H36N4S
• Molecular Weight: 797.00 g/mol
• Exact Mass: 796.27
• IUPAC Name: 2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)c6)c5)c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C56H36N4S/c1-4-16-37(17-5-1)49-36-50(58-55(57-49)39-20-8-3-9-21-39)46-28-14-26-44(34-46)42-24-12-22-40(32-42)41-23-13-25-43(33-41)45-27-15-29-47(35-45)56-59-52(38-18-6-2-7-19-38)54-53(60-56)48-30-10-11-31-51(48)61-54/h1-36H
• InChIKey: SUKVHMUYHLXZRC-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.00
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 122628625) is 2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)c6)c5)c4)c3)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is SUKVHMUYHLXZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4S/c1-4-16-37(17-5-1)49-36-50(58-55(57-49)39-20-8-3-9-21-39)46-28-14-26-44(34-46)42-24-12-22-40(32-42)41-23-13-25-43(33-41)45-27-15-29-47(35-45)56-59-52(38-18-6-2-7-19-38)54-53(60-56)48-30-10-11-31-51(48)61-54/h1-36H.

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

2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 797.00 g/mol, XLogP of 14.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 122628625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).