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

C57H35N5S — CID 177268117

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

1,2,3,4,5,6,8-heptadeuterio-9-[4-dibenzothiophen-4-yl-6-[1,3,4,5,6-pentadeuterio-2,7-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 177268117) has the molecular formula C57H35N5S and a molecular weight of 849.17 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-[4-dibenzothiophen-4-yl-6-[1,3,4,5,6-pentadeuterio-2,7-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-9-[4-dibenzothiophen-4-yl-6-[1,3,4,5,6-pentadeuterio-2,7-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 177268117
• Molecular Formula: C57H35N5S
• Molecular Weight: 849.17 g/mol
• Exact Mass: 848.43
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-[4-dibenzothiophen-4-yl-6-[1,3,4,5,6-pentadeuterio-2,7-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c(c([2H])c2[2H])c2c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c2n3-c2nc(-c3cccc4c3sc3ccccc34)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H35N5S/c1-4-15-36(16-5-1)39-27-30-43-42-21-10-12-25-49(42)61(50(43)33-39)56-58-55(48-24-14-23-47-46-22-11-13-26-53(46)63-54(47)48)59-57(60-56)62-51-34-40(37-17-6-2-7-18-37)28-31-44(51)45-32-29-41(35-52(45)62)38-19-8-3-9-20-38/h1-35H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,15D,16D,17D,18D,19D,20D,21D,25D,27D,28D,29D,30D,31D,32D,33D,34D
• InChIKey: MLWHOTPZDSOKKK-INDDRWATSA-N
• XLogP: 15.10
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.17
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[4-dibenzothiophen-4-yl-6-[1,3,4,5,6-pentadeuterio-2,7-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 177268117) is 1,2,3,4,5,6,8-heptadeuterio-9-[4-dibenzothiophen-4-yl-6-[1,3,4,5,6-pentadeuterio-2,7-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-[4-dibenzothiophen-4-yl-6-[1,3,4,5,6-pentadeuterio-2,7-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cc3c(c([2H])c2[2H])c2c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c2n3-c2nc(-c3cccc4c3sc3ccccc34)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c43)n2)c([2H])c1[2H].

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

The InChIKey is MLWHOTPZDSOKKK-INDDRWATSA-N. The full InChI is InChI=1S/C57H35N5S/c1-4-15-36(16-5-1)39-27-30-43-42-21-10-12-25-49(42)61(50(43)33-39)56-58-55(48-24-14-23-47-46-22-11-13-26-53(46)63-54(47)48)59-57(60-56)62-51-34-40(37-17-6-2-7-18-37)28-31-44(51)45-32-29-41(35-52(45)62)38-19-8-3-9-20-38/h1-35H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,15D,16D,17D,18D,19D,20D,21D,25D,27D,28D,29D,30D,31D,32D,33D,34D.

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

1,2,3,4,5,6,8-heptadeuterio-9-[4-dibenzothiophen-4-yl-6-[1,3,4,5,6-pentadeuterio-2,7-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 849.17 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-9-[4-dibenzothiophen-4-yl-6-[1,3,4,5,6-pentadeuterio-2,7-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 177268117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).