9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole

C45H26N4OS — CID 157149813

About 9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole

9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole (PubChem CID 157149813) has the molecular formula C45H26N4OS and a molecular weight of 675.83 g/mol. Its IUPAC name is 9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole.

Molecular Properties

• Compound Name: 9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole
• PubChem CID: 157149813
• Molecular Formula: C45H26N4OS
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.21
• IUPAC Name: 9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c3oc3cccc(-n5c6ccccc6c6ccccc65)c34)nc(-c3cccc4sc5ccccc5c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H26N4OS/c1-2-13-27(14-3-1)43-46-44(32-19-11-26-39-40(32)30-17-6-9-25-38(30)51-39)48-45(47-43)33-20-10-18-31-41-36(23-12-24-37(41)50-42(31)33)49-34-21-7-4-15-28(34)29-16-5-8-22-35(29)49/h1-26H/i1D,2D,3D,13D,14D
• InChIKey: GDQXZQCLBUQMLG-NDWIIPQNSA-N
• XLogP: 12.24
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole (CID 157149813) is 9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole.

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

The canonical SMILES for 9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c3oc3cccc(-n5c6ccccc6c6ccccc65)c34)nc(-c3cccc4sc5ccccc5c34)n2)c([2H])c1[2H].

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

The InChIKey is GDQXZQCLBUQMLG-NDWIIPQNSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-2-13-27(14-3-1)43-46-44(32-19-11-26-39-40(32)30-17-6-9-25-38(30)51-39)48-45(47-43)33-20-10-18-31-41-36(23-12-24-37(41)50-42(31)33)49-34-21-7-4-15-28(34)29-16-5-8-22-35(29)49/h1-26H/i1D,2D,3D,13D,14D.

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

9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole has a molecular weight of 675.83 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole is sourced from PubChem (CID 157149813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).