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

C54H33N5S — CID 163421871

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

6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 163421871) has the molecular formula C54H33N5S and a molecular weight of 783.96 g/mol. Its IUPAC name is 6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
• PubChem CID: 163421871
• Molecular Formula: C54H33N5S
• Molecular Weight: 783.96 g/mol
• Exact Mass: 783.25
• IUPAC Name: 6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc6ccccc6c6sc7ccccc7c56)cc4)nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3)c2)cc1
• InChI: InChI=1S/C54H33N5S/c1-2-14-34(15-3-1)37-16-12-17-38(32-37)53-56-52(57-54(58-53)39-18-13-19-40(33-39)59-46-25-9-5-20-41(46)42-21-6-10-26-47(42)59)36-30-28-35(29-31-36)50-49-44-23-7-11-27-48(44)60-51(49)43-22-4-8-24-45(43)55-50/h1-33H
• InChIKey: HYTFXWOYCFIMKT-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.96
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline (CID 163421871) is 6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline.

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

The canonical SMILES for 6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc6ccccc6c6sc7ccccc7c56)cc4)nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3)c2)cc1.

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

The InChIKey is HYTFXWOYCFIMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N5S/c1-2-14-34(15-3-1)37-16-12-17-38(32-37)53-56-52(57-54(58-53)39-18-13-19-40(33-39)59-46-25-9-5-20-41(46)42-21-6-10-26-47(42)59)36-30-28-35(29-31-36)50-49-44-23-7-11-27-48(44)60-51(49)43-22-4-8-24-45(43)55-50/h1-33H.

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

6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 783.96 g/mol, XLogP of 14.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 163421871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).