9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole

C58H35N5O — CID 171578622

About 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole

9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole (PubChem CID 171578622) has the molecular formula C58H35N5O and a molecular weight of 821.98 g/mol. Its IUPAC name is 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole.

Molecular Properties

• Compound Name: 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole
• PubChem CID: 171578622
• Molecular Formula: C58H35N5O
• Molecular Weight: 821.98 g/mol
• Exact Mass: 821.31
• IUPAC Name: 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc(-c2c(-c3cccc4oc5ccccc5c34)cccc2-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1
• InChI: InChI=1S/C58H35N5O/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,10D,19D,28D
• InChIKey: IBAJLGFIDCDMND-FNXAVNNSSA-N
• XLogP: 15.00
• TPSA: 53.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.98
LogP ≤ 5	15.00
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-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole?

The IUPAC name of 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole (CID 171578622) is 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole.

What is the SMILES notation for 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole?

The canonical SMILES for 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc(-c2c(-c3cccc4oc5ccccc5c34)cccc2-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1.

What is the InChIKey of 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole?

The InChIKey is IBAJLGFIDCDMND-FNXAVNNSSA-N. The full InChI is InChI=1S/C58H35N5O/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,10D,19D,28D.

What are the key properties of 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole?

9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole has a molecular weight of 821.98 g/mol, XLogP of 15.00, 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-dibenzofuran-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole is sourced from PubChem (CID 171578622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).