3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C52H30N4OS — CID 168774611

About 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774611) has the molecular formula C52H30N4OS and a molecular weight of 758.91 g/mol. Its IUPAC name is 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168774611
• Molecular Formula: C52H30N4OS
• Molecular Weight: 758.91 g/mol
• Exact Mass: 758.21
• IUPAC Name: 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6cccc(-c7ccccc7)c6)c45)nc(-c4cccc5c4sc4ccccc45)n3)c2)c1
• InChI: InChI=1S/C52H30N4OS/c53-31-32-11-6-14-34(27-32)36-16-8-18-38(29-36)50-54-51(56-52(55-50)44-22-9-21-42-41-19-4-5-24-47(41)58-49(42)44)39-25-26-43-46(30-39)57-45-23-10-20-40(48(43)45)37-17-7-15-35(28-37)33-12-2-1-3-13-33/h1-30H
• InChIKey: PNOHIASEOSKYIS-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 75.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.91
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774611) is 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6cccc(-c7ccccc7)c6)c45)nc(-c4cccc5c4sc4ccccc45)n3)c2)c1.

What is the InChIKey of 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is PNOHIASEOSKYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4OS/c53-31-32-11-6-14-34(27-32)36-16-8-18-38(29-36)50-54-51(56-52(55-50)44-22-9-21-42-41-19-4-5-24-47(41)58-49(42)44)39-25-26-43-46(30-39)57-45-23-10-20-40(48(43)45)37-17-7-15-35(28-37)33-12-2-1-3-13-33/h1-30H.

What are the key properties of 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 758.91 g/mol, XLogP of 14.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).