3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile

C44H24N6S2 — CID 153086366

About 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile

3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile (PubChem CID 153086366) has the molecular formula C44H24N6S2 and a molecular weight of 700.85 g/mol. Its IUPAC name is 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 153086366
• Molecular Formula: C44H24N6S2
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.15
• IUPAC Name: 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2nc(-c3ccc4sc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)c1
• InChI: InChI=1S/C44H24N6S2/c45-25-26-11-9-16-29(23-26)38-40-39(31-17-7-8-19-34(31)52-40)47-43(46-38)30-21-22-35-33(24-30)37-32(18-10-20-36(37)51-35)44-49-41(27-12-3-1-4-13-27)48-42(50-44)28-14-5-2-6-15-28/h1-24H
• InChIKey: VOHGRRTZIDNXGQ-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile (CID 153086366) is 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3ccc4sc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)c1.

What is the InChIKey of 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile?

The InChIKey is VOHGRRTZIDNXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6S2/c45-25-26-11-9-16-29(23-26)38-40-39(31-17-7-8-19-34(31)52-40)47-43(46-38)30-21-22-35-33(24-30)37-32(18-10-20-36(37)51-35)44-49-41(27-12-3-1-4-13-27)48-42(50-44)28-14-5-2-6-15-28/h1-24H.

What are the key properties of 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile?

3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 700.85 g/mol, XLogP of 11.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 153086366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).