9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole

C54H36N4S — CID 162780383

About 9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole

9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole (PubChem CID 162780383) has the molecular formula C54H36N4S and a molecular weight of 778.01 g/mol. Its IUPAC name is 9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole
• PubChem CID: 162780383
• Molecular Formula: C54H36N4S
• Molecular Weight: 778.01 g/mol
• Exact Mass: 777.30
• IUPAC Name: 9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3sc4c(-c5nc(-c6ccccc6)nc(-c6cccc7c6C(C)(C)c6ccccc6-7)n5)cc(-n5c6ccccc6c6ccccc65)cc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C54H36N4S/c1-54(2)44-27-12-9-21-37(44)40-25-15-26-41(49(40)54)52-55-51(34-19-7-4-8-20-34)56-53(57-52)43-32-35(58-45-28-13-10-22-38(45)39-23-11-14-29-46(39)58)31-42-48-36(33-17-5-3-6-18-33)24-16-30-47(48)59-50(42)43/h3-32H,1-2H3/i3D,5D,6D,17D,18D
• InChIKey: PDJLNQKCLNESNX-VXHHRLFVSA-N
• XLogP: 14.31
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.01
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole (CID 162780383) is 9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole.

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

The canonical SMILES for 9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3sc4c(-c5nc(-c6ccccc6)nc(-c6cccc7c6C(C)(C)c6ccccc6-7)n5)cc(-n5c6ccccc6c6ccccc65)cc4c23)c([2H])c1[2H].

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

The InChIKey is PDJLNQKCLNESNX-VXHHRLFVSA-N. The full InChI is InChI=1S/C54H36N4S/c1-54(2)44-27-12-9-21-37(44)40-25-15-26-41(49(40)54)52-55-51(34-19-7-4-8-20-34)56-53(57-52)43-32-35(58-45-28-13-10-22-38(45)39-23-11-14-29-46(39)58)31-42-48-36(33-17-5-3-6-18-33)24-16-30-47(48)59-50(42)43/h3-32H,1-2H3/i3D,5D,6D,17D,18D.

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

9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole has a molecular weight of 778.01 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 162780383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).