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

C57H34N4S — CID 162780560

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

9-[9-(2,3,4,5,6-pentadeuteriophenyl)-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole (PubChem CID 162780560) has the molecular formula C57H34N4S and a molecular weight of 812.02 g/mol. Its IUPAC name is 9-[9-(2,3,4,5,6-pentadeuteriophenyl)-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[9-(2,3,4,5,6-pentadeuteriophenyl)-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
• PubChem CID: 162780560
• Molecular Formula: C57H34N4S
• Molecular Weight: 812.02 g/mol
• Exact Mass: 811.28
• IUPAC Name: 9-[9-(2,3,4,5,6-pentadeuteriophenyl)-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3sc4c(-c5nc(-c6ccccc6)nc(-c6cccc7c8ccccc8c8ccccc8c67)n5)cc(-n5c6ccccc6c6ccccc65)cc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C57H34N4S/c1-3-17-35(18-4-1)38-27-16-32-51-53(38)47-33-37(61-49-30-13-11-24-42(49)43-25-12-14-31-50(43)61)34-48(54(47)62-51)57-59-55(36-19-5-2-6-20-36)58-56(60-57)46-29-15-28-45-41-22-8-7-21-39(41)40-23-9-10-26-44(40)52(45)46/h1-34H/i1D,3D,4D,17D,18D
• InChIKey: DUEGEABINSDUFC-BPEKIDLNSA-N
• XLogP: 15.46
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.02
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[9-(2,3,4,5,6-pentadeuteriophenyl)-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole (CID 162780560) is 9-[9-(2,3,4,5,6-pentadeuteriophenyl)-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole.

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

The canonical SMILES for 9-[9-(2,3,4,5,6-pentadeuteriophenyl)-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3sc4c(-c5nc(-c6ccccc6)nc(-c6cccc7c8ccccc8c8ccccc8c67)n5)cc(-n5c6ccccc6c6ccccc65)cc4c23)c([2H])c1[2H].

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

The InChIKey is DUEGEABINSDUFC-BPEKIDLNSA-N. The full InChI is InChI=1S/C57H34N4S/c1-3-17-35(18-4-1)38-27-16-32-51-53(38)47-33-37(61-49-30-13-11-24-42(49)43-25-12-14-31-50(43)61)34-48(54(47)62-51)57-59-55(36-19-5-2-6-20-36)58-56(60-57)46-29-15-28-45-41-22-8-7-21-39(41)40-23-9-10-26-44(40)52(45)46/h1-34H/i1D,3D,4D,17D,18D.

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

9-[9-(2,3,4,5,6-pentadeuteriophenyl)-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole has a molecular weight of 812.02 g/mol, XLogP of 15.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-(2,3,4,5,6-pentadeuteriophenyl)-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 162780560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).