9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

C58H35N5S — CID 171578238

About 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (PubChem CID 171578238) has the molecular formula C58H35N5S and a molecular weight of 842.07 g/mol. Its IUPAC name is 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

Molecular Properties

• Compound Name: 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• PubChem CID: 171578238
• Molecular Formula: C58H35N5S
• Molecular Weight: 842.07 g/mol
• Exact Mass: 841.31
• IUPAC Name: 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2c(-c3cccc4sc5ccccc5c34)cccc2-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1
• InChI: InChI=1S/C58H35N5S/c1-8-26-46-36(17-1)37-18-2-9-27-47(37)61(46)52-32-15-24-43(42-25-16-34-54-56(42)44-23-7-14-33-53(44)64-54)57(52)45-35-55(62-48-28-10-3-19-38(48)39-20-4-11-29-49(39)62)60-58(59-45)63-50-30-12-5-21-40(50)41-22-6-13-31-51(41)63/h1-35H/i3D,4D,10D,11D,19D,20D,28D,29D
• InChIKey: HFZKIEUQSKLVTE-YIAPLRSZSA-N
• XLogP: 15.47
• TPSA: 40.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.07
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The IUPAC name of 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (CID 171578238) is 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

What is the SMILES notation for 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The canonical SMILES for 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2c(-c3cccc4sc5ccccc5c34)cccc2-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1.

What is the InChIKey of 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The InChIKey is HFZKIEUQSKLVTE-YIAPLRSZSA-N. The full InChI is InChI=1S/C58H35N5S/c1-8-26-46-36(17-1)37-18-2-9-27-47(37)61(46)52-32-15-24-43(42-25-16-34-54-56(42)44-23-7-14-33-53(44)64-54)57(52)45-35-55(62-48-28-10-3-19-38(48)39-20-4-11-29-49(39)62)60-58(59-45)63-50-30-12-5-21-40(50)41-22-6-13-31-51(41)63/h1-35H/i3D,4D,10D,11D,19D,20D,28D,29D.

What are the key properties of 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole has a molecular weight of 842.07 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is sourced from PubChem (CID 171578238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).