2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C58H38N2S — CID 118229400

About 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118229400) has the molecular formula C58H38N2S and a molecular weight of 795.02 g/mol. Its IUPAC name is 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 118229400
• Molecular Formula: C58H38N2S
• Molecular Weight: 795.02 g/mol
• Exact Mass: 794.28
• IUPAC Name: 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5nc(-c6cccc(-c7ccccc7)c6)c6sc7ccccc7c6n5)c4)c3)c2)cc1
• InChI: InChI=1S/C58H38N2S/c1-5-17-39(18-6-1)43-25-15-27-45(31-43)55-57-56(53-29-13-14-30-54(53)61-57)60-58(59-55)46-28-16-26-44(32-46)50-34-49(42-23-11-4-12-24-42)37-52(38-50)51-35-47(40-19-7-2-8-20-40)33-48(36-51)41-21-9-3-10-22-41/h1-38H
• InChIKey: QTKSAODGPZXSQI-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.02
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 118229400) is 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5nc(-c6cccc(-c7ccccc7)c6)c6sc7ccccc7c6n5)c4)c3)c2)cc1.

What is the InChIKey of 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is QTKSAODGPZXSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2S/c1-5-17-39(18-6-1)43-25-15-27-45(31-43)55-57-56(53-29-13-14-30-54(53)61-57)60-58(59-55)46-28-16-26-44(32-46)50-34-49(42-23-11-4-12-24-42)37-52(38-50)51-35-47(40-19-7-2-8-20-40)33-48(36-51)41-21-9-3-10-22-41/h1-38H.

What are the key properties of 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 795.02 g/mol, XLogP of 16.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118229400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).