5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline

C55H34N4S — CID 163531821

About 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline

5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 163531821) has the molecular formula C55H34N4S and a molecular weight of 782.97 g/mol. Its IUPAC name is 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
• PubChem CID: 163531821
• Molecular Formula: C55H34N4S
• Molecular Weight: 782.97 g/mol
• Exact Mass: 782.25
• IUPAC Name: 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccc(-c5nc6sc7ccccc7c6c6ccccc56)cc4)nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3)c2)cc1
• InChI: InChI=1S/C55H34N4S/c1-2-14-35(15-3-1)38-16-12-17-39(32-38)48-34-47(56-54(57-48)40-18-13-19-41(33-40)59-49-25-9-6-20-42(49)43-21-7-10-26-50(43)59)36-28-30-37(31-29-36)53-45-23-5-4-22-44(45)52-46-24-8-11-27-51(46)60-55(52)58-53/h1-34H
• InChIKey: RABMMXQGGRAAEG-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.97
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The IUPAC name of 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline (CID 163531821) is 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

What is the SMILES notation for 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The canonical SMILES for 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5nc6sc7ccccc7c6c6ccccc56)cc4)nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3)c2)cc1.

What is the InChIKey of 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The InChIKey is RABMMXQGGRAAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4S/c1-2-14-35(15-3-1)38-16-12-17-39(32-38)48-34-47(56-54(57-48)40-18-13-19-41(33-40)59-49-25-9-6-20-42(49)43-21-7-10-26-50(43)59)36-28-30-37(31-29-36)53-45-23-5-4-22-44(45)52-46-24-8-11-27-51(46)60-55(52)58-53/h1-34H.

What are the key properties of 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 782.97 g/mol, XLogP of 14.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 163531821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).