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

C54H32N4OS — CID 158524980

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

6-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline (PubChem CID 158524980) has the molecular formula C54H32N4OS and a molecular weight of 784.94 g/mol. Its IUPAC name is 6-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 158524980
• Molecular Formula: C54H32N4OS
• Molecular Weight: 784.94 g/mol
• Exact Mass: 784.23
• IUPAC Name: 6-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline
• SMILES: c1ccc(-c2ccc3c(c2)nc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)n4)cc2)c2c4ccccc4oc32)cc1
• InChI: InChI=1S/C54H32N4OS/c1-3-12-33(13-4-1)39-30-31-43-45(32-39)55-49(48-44-17-7-9-20-46(44)59-50(43)48)35-24-28-38(29-25-35)54-57-52(36-14-5-2-6-15-36)56-53(58-54)37-26-22-34(23-27-37)40-18-11-19-42-41-16-8-10-21-47(41)60-51(40)42/h1-32H
• InChIKey: HMRJIJHVYLTITQ-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.94
LogP ≤ 5	14.69
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-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline?

The IUPAC name of 6-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline (CID 158524980) is 6-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline.

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

The canonical SMILES for 6-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline is c1ccc(-c2ccc3c(c2)nc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)n4)cc2)c2c4ccccc4oc32)cc1.

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

The InChIKey is HMRJIJHVYLTITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4OS/c1-3-12-33(13-4-1)39-30-31-43-45(32-39)55-49(48-44-17-7-9-20-46(44)59-50(43)48)35-24-28-38(29-25-35)54-57-52(36-14-5-2-6-15-36)56-53(58-54)37-26-22-34(23-27-37)40-18-11-19-42-41-16-8-10-21-47(41)60-51(40)42/h1-32H.

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

6-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline has a molecular weight of 784.94 g/mol, XLogP of 14.69, 6 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-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 158524980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).