1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole

C57H33N5O2 — CID 164788517

About 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole (PubChem CID 164788517) has the molecular formula C57H33N5O2 and a molecular weight of 828.98 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole
• PubChem CID: 164788517
• Molecular Formula: C57H33N5O2
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.32
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc2c1c1cccc([2H])c1n2-c1cccc2c1oc1cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c12
• InChI: InChI=1S/C57H33N5O2/c1-2-16-34(17-3-1)55-58-56(40-23-13-32-49-51(40)38-21-7-11-31-48(38)63-49)60-57(59-55)41-24-14-33-50-52(41)39-22-12-30-47(54(39)64-50)62-44-27-10-6-20-37(44)53-45(28-15-29-46(53)62)61-42-25-8-4-18-35(42)36-19-5-9-26-43(36)61/h1-33H/i4D,5D,8D,9D,18D,19D,25D,26D,27D
• InChIKey: POIVCIRKRJRFAB-CAXMJXEHSA-N
• XLogP: 14.87
• TPSA: 74.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole (CID 164788517) is 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc2c1c1cccc([2H])c1n2-c1cccc2c1oc1cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c12.

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole?

The InChIKey is POIVCIRKRJRFAB-CAXMJXEHSA-N. The full InChI is InChI=1S/C57H33N5O2/c1-2-16-34(17-3-1)55-58-56(40-23-13-32-49-51(40)38-21-7-11-31-48(38)63-49)60-57(59-55)41-24-14-33-50-52(41)39-22-12-30-47(54(39)64-50)62-44-27-10-6-20-37(44)53-45(28-15-29-46(53)62)61-42-25-8-4-18-35(42)36-19-5-9-26-43(36)61/h1-33H/i4D,5D,8D,9D,18D,19D,25D,26D,27D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole has a molecular weight of 828.98 g/mol, XLogP of 14.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[8-deuterio-9-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-4-yl]carbazole is sourced from PubChem (CID 164788517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).