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

C45H27N5O — CID 162424907

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

12-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 162424907) has the molecular formula C45H27N5O and a molecular weight of 658.78 g/mol. Its IUPAC name is 12-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 162424907
• Molecular Formula: C45H27N5O
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.25
• IUPAC Name: 12-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4oc5ccccc5c34)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H27N5O/c1-3-14-28(15-4-1)43-46-44(35-21-13-25-39-40(35)34-20-9-12-24-38(34)51-39)48-45(47-43)50-37-23-11-8-19-31(37)33-27-26-32-30-18-7-10-22-36(30)49(41(32)42(33)50)29-16-5-2-6-17-29/h1-27H/i1D,3D,4D,14D,15D
• InChIKey: WGPRQPRLCHEBCL-PHQJSJDESA-N
• XLogP: 11.30
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 12-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole (CID 162424907) is 12-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole.

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

The canonical SMILES for 12-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4oc5ccccc5c34)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)c([2H])c1[2H].

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

The InChIKey is WGPRQPRLCHEBCL-PHQJSJDESA-N. The full InChI is InChI=1S/C45H27N5O/c1-3-14-28(15-4-1)43-46-44(35-21-13-25-39-40(35)34-20-9-12-24-38(34)51-39)48-45(47-43)50-37-23-11-8-19-31(37)33-27-26-32-30-18-7-10-22-36(30)49(41(32)42(33)50)29-16-5-2-6-17-29/h1-27H/i1D,3D,4D,14D,15D.

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

12-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 658.78 g/mol, XLogP of 11.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 162424907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).