6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline

C48H28N4OS — CID 155018983

About 6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline

6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline (PubChem CID 155018983) has the molecular formula C48H28N4OS and a molecular weight of 708.85 g/mol. Its IUPAC name is 6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
• PubChem CID: 155018983
• Molecular Formula: C48H28N4OS
• Molecular Weight: 708.85 g/mol
• Exact Mass: 708.20
• IUPAC Name: 6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5oc5ccccc56)cc4)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C48H28N4OS/c1-2-11-32(12-3-1)46-50-47(52-48(51-46)38-17-10-16-35-34-13-6-9-20-41(34)54-45(35)38)33-27-23-30(24-28-33)29-21-25-31(26-22-29)43-44-42(36-14-4-7-18-39(36)49-43)37-15-5-8-19-40(37)53-44/h1-28H
• InChIKey: KYIWLQFNFOPQCV-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.85
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline (CID 155018983) is 6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline.

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

The canonical SMILES for 6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5oc5ccccc56)cc4)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline?

The InChIKey is KYIWLQFNFOPQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4OS/c1-2-11-32(12-3-1)46-50-47(52-48(51-46)38-17-10-16-35-34-13-6-9-20-41(34)54-45(35)38)33-27-23-30(24-28-33)29-21-25-31(26-22-29)43-44-42(36-14-4-7-18-39(36)49-43)37-15-5-8-19-40(37)53-44/h1-28H.

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

6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline has a molecular weight of 708.85 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 155018983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).