7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole

C52H30N6OS — CID 166583297

About 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole

7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole (PubChem CID 166583297) has the molecular formula C52H30N6OS and a molecular weight of 786.92 g/mol. Its IUPAC name is 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole
• PubChem CID: 166583297
• Molecular Formula: C52H30N6OS
• Molecular Weight: 786.92 g/mol
• Exact Mass: 786.22
• IUPAC Name: 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole
• SMILES: c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc7nc(-c8ccccc8)sc67)c5c43)n2)cc1
• InChI: InChI=1S/C52H30N6OS/c1-3-14-31(15-4-1)49-54-50(33-26-29-45-39(30-33)36-20-9-12-25-44(36)59-45)56-52(55-49)58-42-23-11-8-19-35(42)38-28-27-37-34-18-7-10-22-41(34)57(46(37)47(38)58)43-24-13-21-40-48(43)60-51(53-40)32-16-5-2-6-17-32/h1-30H
• InChIKey: DGGSKEUKWKUKIU-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 74.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.92
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole?

The IUPAC name of 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole (CID 166583297) is 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole.

What is the SMILES notation for 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole?

The canonical SMILES for 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc7nc(-c8ccccc8)sc67)c5c43)n2)cc1.

What is the InChIKey of 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole?

The InChIKey is DGGSKEUKWKUKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N6OS/c1-3-14-31(15-4-1)49-54-50(33-26-29-45-39(30-33)36-20-9-12-25-44(36)59-45)56-52(55-49)58-42-23-11-8-19-35(42)38-28-27-37-34-18-7-10-22-41(34)57(46(37)47(38)58)43-24-13-21-40-48(43)60-51(53-40)32-16-5-2-6-17-32/h1-30H.

What are the key properties of 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole?

7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole has a molecular weight of 786.92 g/mol, XLogP of 13.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 166583297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).