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

C62H39N5S — CID 164716443

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

4-[3-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2,3-diphenylthieno[3,2-c]quinoline (PubChem CID 164716443) has the molecular formula C62H39N5S and a molecular weight of 886.10 g/mol. Its IUPAC name is 4-[3-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2,3-diphenylthieno[3,2-c]quinoline.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2,3-diphenylthieno[3,2-c]quinoline
• PubChem CID: 164716443
• Molecular Formula: C62H39N5S
• Molecular Weight: 886.10 g/mol
• Exact Mass: 885.29
• IUPAC Name: 4-[3-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2,3-diphenylthieno[3,2-c]quinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6sc(-c7ccccc7)c(-c7ccccc7)c56)c4)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C62H39N5S/c1-4-18-41(19-5-1)55-56-57(63-52-31-13-10-30-51(52)59(56)68-58(55)42-20-6-2-7-21-42)46-25-16-24-45(38-46)40-34-36-44(37-35-40)61-64-60(43-22-8-3-9-23-43)65-62(66-61)47-26-17-27-48(39-47)67-53-32-14-11-28-49(53)50-29-12-15-33-54(50)67/h1-39H
• InChIKey: YPNSEQJXKLBSJP-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.10
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2,3-diphenylthieno[3,2-c]quinoline (CID 164716443) is 4-[3-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2,3-diphenylthieno[3,2-c]quinoline.

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

The canonical SMILES for 4-[3-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2,3-diphenylthieno[3,2-c]quinoline is c1ccc(-c2nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6sc(-c7ccccc7)c(-c7ccccc7)c56)c4)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1.

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

The InChIKey is YPNSEQJXKLBSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5S/c1-4-18-41(19-5-1)55-56-57(63-52-31-13-10-30-51(52)59(56)68-58(55)42-20-6-2-7-21-42)46-25-16-24-45(38-46)40-34-36-44(37-35-40)61-64-60(43-22-8-3-9-23-43)65-62(66-61)47-26-17-27-48(39-47)67-53-32-14-11-28-49(53)50-29-12-15-33-54(50)67/h1-39H.

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

4-[3-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2,3-diphenylthieno[3,2-c]quinoline has a molecular weight of 886.10 g/mol, XLogP of 16.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2,3-diphenylthieno[3,2-c]quinoline is sourced from PubChem (CID 164716443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).