1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole

C57H36N4O — CID 177275444

About 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole

1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole (PubChem CID 177275444) has the molecular formula C57H36N4O and a molecular weight of 796.97 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole
• PubChem CID: 177275444
• Molecular Formula: C57H36N4O
• Molecular Weight: 796.97 g/mol
• Exact Mass: 796.31
• IUPAC Name: 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c1n2-c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2ccc3c(c2)oc2ccccc23)n1
• InChI: InChI=1S/C57H36N4O/c1-4-16-37(17-5-1)40-22-14-23-41(32-40)55-58-56(42-30-31-49-48-25-11-13-29-52(48)62-53(49)36-42)60-57(59-55)61-51-28-12-10-24-47(51)50-27-15-26-46(54(50)61)45-34-43(38-18-6-2-7-19-38)33-44(35-45)39-20-8-3-9-21-39/h1-36H/i10D,12D,24D,28D
• InChIKey: MKWFABARFSCIFM-QPLKJRJLSA-N
• XLogP: 14.87
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole?

The IUPAC name of 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole (CID 177275444) is 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole.

What is the SMILES notation for 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole?

The canonical SMILES for 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c1n2-c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2ccc3c(c2)oc2ccccc23)n1.

What is the InChIKey of 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole?

The InChIKey is MKWFABARFSCIFM-QPLKJRJLSA-N. The full InChI is InChI=1S/C57H36N4O/c1-4-16-37(17-5-1)40-22-14-23-41(32-40)55-58-56(42-30-31-49-48-25-11-13-29-52(48)62-53(49)36-42)60-57(59-55)61-51-28-12-10-24-47(51)50-27-15-26-46(54(50)61)45-34-43(38-18-6-2-7-19-38)33-44(35-45)39-20-8-3-9-21-39/h1-36H/i10D,12D,24D,28D.

What are the key properties of 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole?

1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole has a molecular weight of 796.97 g/mol, XLogP of 14.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole is sourced from PubChem (CID 177275444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).