12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole

C57H33N5OS — CID 162450857

About 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole

12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 162450857) has the molecular formula C57H33N5OS and a molecular weight of 835.99 g/mol. Its IUPAC name is 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 162450857
• Molecular Formula: C57H33N5OS
• Molecular Weight: 835.99 g/mol
• Exact Mass: 835.24
• IUPAC Name: 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)cc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C57H33N5OS/c1-3-15-34(16-4-1)55-58-56(35-27-28-41-40-21-10-14-26-50(40)64-51(41)31-35)60-57(59-55)45-32-37(33-49-52(45)44-22-9-13-25-48(44)63-49)62-47-24-12-8-20-39(47)43-30-29-42-38-19-7-11-23-46(38)61(53(42)54(43)62)36-17-5-2-6-18-36/h1-33H
• InChIKey: QEJIKHWCHQMELL-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 61.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.99
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole?

The IUPAC name of 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole (CID 162450857) is 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole.

What is the SMILES notation for 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole?

The canonical SMILES for 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)cc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole?

The InChIKey is QEJIKHWCHQMELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5OS/c1-3-15-34(16-4-1)55-58-56(35-27-28-41-40-21-10-14-26-50(40)64-51(41)31-35)60-57(59-55)45-32-37(33-49-52(45)44-22-9-13-25-48(44)63-49)62-47-24-12-8-20-39(47)43-30-29-42-38-19-7-11-23-46(38)61(53(42)54(43)62)36-17-5-2-6-18-36/h1-33H.

What are the key properties of 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole?

12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 835.99 g/mol, XLogP of 15.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 162450857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).