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

C62H38N4S2 — CID 122489969

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

4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 122489969) has the molecular formula C62H38N4S2 and a molecular weight of 903.15 g/mol. Its IUPAC name is 4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 122489969
• Molecular Formula: C62H38N4S2
• Molecular Weight: 903.15 g/mol
• Exact Mass: 902.25
• IUPAC Name: 4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4-c4ccccc4-c4ccccc4-c4nc(-c5cccc(-c6ccccc6)c5)c5c(n4)sc4ccccc45)nc4sc5ccccc5c34)c2)cc1
• InChI: InChI=1S/C62H38N4S2/c1-3-19-39(20-4-1)41-23-17-25-43(37-41)57-55-51-33-13-15-35-53(51)67-61(55)65-59(63-57)49-31-11-9-29-47(49)45-27-7-8-28-46(45)48-30-10-12-32-50(48)60-64-58(56-52-34-14-16-36-54(52)68-62(56)66-60)44-26-18-24-42(38-44)40-21-5-2-6-22-40/h1-38H
• InChIKey: MWPCHZAVLUHYAW-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.15
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 122489969) is 4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

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

The canonical SMILES for 4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccccc4-c4ccccc4-c4ccccc4-c4nc(-c5cccc(-c6ccccc6)c5)c5c(n4)sc4ccccc45)nc4sc5ccccc5c34)c2)cc1.

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

The InChIKey is MWPCHZAVLUHYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N4S2/c1-3-19-39(20-4-1)41-23-17-25-43(37-41)57-55-51-33-13-15-35-53(51)67-61(55)65-59(63-57)49-31-11-9-29-47(49)45-27-7-8-28-46(45)48-30-10-12-32-50(48)60-64-58(56-52-34-14-16-36-54(52)68-62(56)66-60)44-26-18-24-42(38-44)40-21-5-2-6-22-40/h1-38H.

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

4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 903.15 g/mol, XLogP of 17.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 122489969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).