6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline

C55H33N3S2 — CID 157061104

About 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline

6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline (PubChem CID 157061104) has the molecular formula C55H33N3S2 and a molecular weight of 800.02 g/mol. Its IUPAC name is 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline
• PubChem CID: 157061104
• Molecular Formula: C55H33N3S2
• Molecular Weight: 800.02 g/mol
• Exact Mass: 799.21
• IUPAC Name: 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline
• SMILES: c1ccc(-c2ccc3c(c2)nc(-c2ccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)n4)cc2)c2sc4ccccc4c23)cc1
• InChI: InChI=1S/C55H33N3S2/c1-3-13-34(14-4-1)38-29-30-44-48(32-38)56-52(54-51(44)45-20-8-10-24-50(45)60-54)36-25-27-37(28-26-36)55-57-46(35-15-5-2-6-16-35)33-47(58-55)40-18-11-17-39(31-40)41-21-12-22-43-42-19-7-9-23-49(42)59-53(41)43/h1-33H
• InChIKey: ABZIUUCKRLFZBW-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.02
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline (CID 157061104) is 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline.

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

The canonical SMILES for 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2ccc3c(c2)nc(-c2ccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)n4)cc2)c2sc4ccccc4c23)cc1.

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

The InChIKey is ABZIUUCKRLFZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S2/c1-3-13-34(14-4-1)38-29-30-44-48(32-38)56-52(54-51(44)45-20-8-10-24-50(45)60-54)36-25-27-37(28-26-36)55-57-46(35-15-5-2-6-16-35)33-47(58-55)40-18-11-17-39(31-40)41-21-12-22-43-42-19-7-9-23-49(42)59-53(41)43/h1-33H.

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

6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 800.02 g/mol, XLogP of 15.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 157061104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).