1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

C51H30N4OS — CID 177098200

About 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 177098200) has the molecular formula C51H30N4OS and a molecular weight of 752.93 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 177098200
• Molecular Formula: C51H30N4OS
• Molecular Weight: 752.93 g/mol
• Exact Mass: 752.25
• IUPAC Name: 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cccc(-c2nc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)c1
• InChI: InChI=1S/C51H30N4OS/c1-5-21-42-37(16-1)38-17-2-6-22-43(38)55(42)35-15-10-14-33(29-35)50-52-49(53-51(54-50)34-26-27-40-39-18-3-7-23-44(39)56-45(40)30-34)32-13-9-12-31(28-32)36-20-11-25-47-48(36)41-19-4-8-24-46(41)57-47/h1-30H/i1D,2D,16D,17D,21D,22D
• InChIKey: WRKHCEQKGRFRKA-ZXSLTSOSSA-N
• XLogP: 13.90
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.93
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 177098200) is 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cccc(-c2nc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)c1.

What is the InChIKey of 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is WRKHCEQKGRFRKA-ZXSLTSOSSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-5-21-42-37(16-1)38-17-2-6-22-43(38)55(42)35-15-10-14-33(29-35)50-52-49(53-51(54-50)34-26-27-40-39-18-3-7-23-44(39)56-45(40)30-34)32-13-9-12-31(28-32)36-20-11-25-47-48(36)41-19-4-8-24-46(41)57-47/h1-30H/i1D,2D,16D,17D,21D,22D.

What are the key properties of 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 752.93 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,6,8-hexadeuterio-9-[3-[4-dibenzofuran-3-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 177098200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).