9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole

C57H34N6S — CID 171578172

About 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole

9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole (PubChem CID 171578172) has the molecular formula C57H34N6S and a molecular weight of 843.06 g/mol. Its IUPAC name is 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole.

Molecular Properties

• Compound Name: 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole
• PubChem CID: 171578172
• Molecular Formula: C57H34N6S
• Molecular Weight: 843.06 g/mol
• Exact Mass: 842.31
• IUPAC Name: 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1nc(-c2c(-c3cccc4sc5ccccc5c34)cccc2-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)n1
• InChI: InChI=1S/C57H34N6S/c1-8-26-44-35(17-1)36-18-2-9-27-45(36)61(44)50-32-15-24-42(41-25-16-34-52-53(41)43-23-7-14-33-51(43)64-52)54(50)55-58-56(62-46-28-10-3-19-37(46)38-20-4-11-29-47(38)62)60-57(59-55)63-48-30-12-5-21-39(48)40-22-6-13-31-49(40)63/h1-34H/i3D,5D,10D,12D,19D,21D,28D,30D
• InChIKey: BNGBCMLPENFUJU-HHNKSUQQSA-N
• XLogP: 14.86
• TPSA: 53.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.06
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole?

The IUPAC name of 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole (CID 171578172) is 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole.

What is the SMILES notation for 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole?

The canonical SMILES for 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1nc(-c2c(-c3cccc4sc5ccccc5c34)cccc2-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)n1.

What is the InChIKey of 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole?

The InChIKey is BNGBCMLPENFUJU-HHNKSUQQSA-N. The full InChI is InChI=1S/C57H34N6S/c1-8-26-44-35(17-1)36-18-2-9-27-45(36)61(44)50-32-15-24-42(41-25-16-34-52-53(41)43-23-7-14-33-51(43)64-52)54(50)55-58-56(62-46-28-10-3-19-37(46)38-20-4-11-29-47(38)62)60-57(59-55)63-48-30-12-5-21-39(48)40-22-6-13-31-49(40)63/h1-34H/i3D,5D,10D,12D,19D,21D,28D,30D.

What are the key properties of 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole?

9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole has a molecular weight of 843.06 g/mol, XLogP of 14.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole is sourced from PubChem (CID 171578172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).