4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

C56H34N4S2 — CID 122489954

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

4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 122489954) has the molecular formula C56H34N4S2 and a molecular weight of 827.05 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 122489954
• Molecular Formula: C56H34N4S2
• Molecular Weight: 827.05 g/mol
• Exact Mass: 826.22
• IUPAC Name: 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4-c4ccccc4-c4nc(-c5ccc(-c6ccccc6)cc5)c5c(n4)sc4ccccc45)nc4sc5ccccc5c34)cc2)cc1
• InChI: InChI=1S/C56H34N4S2/c1-3-15-35(16-4-1)37-27-31-39(32-28-37)51-49-45-23-11-13-25-47(45)61-55(49)59-53(57-51)43-21-9-7-19-41(43)42-20-8-10-22-44(42)54-58-52(50-46-24-12-14-26-48(46)62-56(50)60-54)40-33-29-38(30-34-40)36-17-5-2-6-18-36/h1-34H
• InChIKey: XMMMWIMJLNRCBI-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.05
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 122489954) is 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

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

The canonical SMILES for 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccccc4-c4ccccc4-c4nc(-c5ccc(-c6ccccc6)cc5)c5c(n4)sc4ccccc45)nc4sc5ccccc5c34)cc2)cc1.

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

The InChIKey is XMMMWIMJLNRCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S2/c1-3-15-35(16-4-1)37-27-31-39(32-28-37)51-49-45-23-11-13-25-47(45)61-55(49)59-53(57-51)43-21-9-7-19-41(43)42-20-8-10-22-44(42)54-58-52(50-46-24-12-14-26-48(46)62-56(50)60-54)40-33-29-38(30-34-40)36-17-5-2-6-18-36/h1-34H.

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

4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 827.05 g/mol, XLogP of 15.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 122489954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).