9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole

C45H26N4S2 — CID 159030774

About 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole

9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole (PubChem CID 159030774) has the molecular formula C45H26N4S2 and a molecular weight of 691.90 g/mol. Its IUPAC name is 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole.

Molecular Properties

• Compound Name: 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole
• PubChem CID: 159030774
• Molecular Formula: C45H26N4S2
• Molecular Weight: 691.90 g/mol
• Exact Mass: 691.19
• IUPAC Name: 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4sc5cc(-n6c7ccccc7c7ccccc76)ccc5c4c3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H26N4S2/c1-2-10-27(11-3-1)43-46-44(28-18-22-40-35(24-28)33-14-6-9-17-39(33)50-40)48-45(47-43)29-19-23-41-36(25-29)34-21-20-30(26-42(34)51-41)49-37-15-7-4-12-31(37)32-13-5-8-16-38(32)49/h1-26H/i1D,2D,3D,10D,11D
• InChIKey: AINUEFLSHIHSIW-PDNVFQDQSA-N
• XLogP: 12.71
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.90
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole?

The IUPAC name of 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole (CID 159030774) is 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole.

What is the SMILES notation for 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole?

The canonical SMILES for 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4sc5cc(-n6c7ccccc7c7ccccc76)ccc5c4c3)n2)c([2H])c1[2H].

What is the InChIKey of 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole?

The InChIKey is AINUEFLSHIHSIW-PDNVFQDQSA-N. The full InChI is InChI=1S/C45H26N4S2/c1-2-10-27(11-3-1)43-46-44(28-18-22-40-35(24-28)33-14-6-9-17-39(33)50-40)48-45(47-43)29-19-23-41-36(25-29)34-21-20-30(26-42(34)51-41)49-37-15-7-4-12-31(37)32-13-5-8-16-38(32)49/h1-26H/i1D,2D,3D,10D,11D.

What are the key properties of 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole?

9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole has a molecular weight of 691.90 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole is sourced from PubChem (CID 159030774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).