1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole

C45H27N5S — CID 177268141

About 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole (PubChem CID 177268141) has the molecular formula C45H27N5S and a molecular weight of 689.94 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 177268141
• Molecular Formula: C45H27N5S
• Molecular Weight: 689.94 g/mol
• Exact Mass: 689.32
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5cccc6sc7ccccc7c56)nc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)n4)c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C45H27N5S/c1-2-13-28(14-3-1)29-25-26-33-32-17-6-10-22-38(32)50(39(33)27-29)45-47-43(35-19-12-24-41-42(35)34-18-7-11-23-40(34)51-41)46-44(48-45)49-36-20-8-4-15-30(36)31-16-5-9-21-37(31)49/h1-27H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,13D,14D,15D,16D,17D,20D,21D,22D,25D,26D,27D
• InChIKey: PMPKMFDWRYQKAF-ZMLOCCMXSA-N
• XLogP: 11.77
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.94
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole (CID 177268141) is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5cccc6sc7ccccc7c56)nc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)n4)c3c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole?

The InChIKey is PMPKMFDWRYQKAF-ZMLOCCMXSA-N. The full InChI is InChI=1S/C45H27N5S/c1-2-13-28(14-3-1)29-25-26-33-32-17-6-10-22-38(32)50(39(33)27-29)45-47-43(35-19-12-24-41-42(35)34-18-7-11-23-40(34)51-41)46-44(48-45)49-36-20-8-4-15-30(36)31-16-5-9-21-37(31)49/h1-27H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,13D,14D,15D,16D,17D,20D,21D,22D,25D,26D,27D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole has a molecular weight of 689.94 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-1-yl-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 177268141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).