3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C51H28N6S2 — CID 152834024

About 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 152834024) has the molecular formula C51H28N6S2 and a molecular weight of 788.96 g/mol. Its IUPAC name is 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 152834024
• Molecular Formula: C51H28N6S2
• Molecular Weight: 788.96 g/mol
• Exact Mass: 788.18
• IUPAC Name: 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)cc4c3sc3cnccc34)n2)c1
• InChI: InChI=1S/C51H28N6S2/c52-28-30-9-8-12-34(23-30)50-54-49(31-10-2-1-3-11-31)55-51(56-50)42-27-35(26-41-38-21-22-53-29-47(38)59-48(41)42)57-43-15-6-4-13-36(43)39-24-32(17-19-44(39)57)33-18-20-46-40(25-33)37-14-5-7-16-45(37)58-46/h1-27,29H
• InChIKey: SWZBHIFZEUDUMH-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 80.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.96
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 152834024) is 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)cc4c3sc3cnccc34)n2)c1.

What is the InChIKey of 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is SWZBHIFZEUDUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28N6S2/c52-28-30-9-8-12-34(23-30)50-54-49(31-10-2-1-3-11-31)55-51(56-50)42-27-35(26-41-38-21-22-53-29-47(38)59-48(41)42)57-43-15-6-4-13-36(43)39-24-32(17-19-44(39)57)33-18-20-46-40(25-33)37-14-5-7-16-45(37)58-46/h1-27,29H.

What are the key properties of 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 788.96 g/mol, XLogP of 13.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 152834024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).