1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole

C57H34N4S — CID 176849683

About 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole (PubChem CID 176849683) has the molecular formula C57H34N4S and a molecular weight of 815.04 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole
• PubChem CID: 176849683
• Molecular Formula: C57H34N4S
• Molecular Weight: 815.04 g/mol
• Exact Mass: 814.30
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)sc2ccccc23)n1
• InChI: InChI=1S/C57H34N4S/c1-2-15-35(16-3-1)55-58-56(37-30-32-47-46-23-10-13-28-52(46)62-53(47)34-37)60-57(59-55)54-38(24-14-27-51(54)61-49-25-11-8-21-44(49)45-22-9-12-26-50(45)61)36-29-31-43-41-19-5-4-17-39(41)40-18-6-7-20-42(40)48(43)33-36/h1-34H/i8D,9D,11D,12D,21D,22D,25D,26D
• InChIKey: OXUUBVHZEWVLDH-ZYPSYSOQSA-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	815.04
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 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole (CID 176849683) is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)sc2ccccc23)n1.

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

The InChIKey is OXUUBVHZEWVLDH-ZYPSYSOQSA-N. The full InChI is InChI=1S/C57H34N4S/c1-2-15-35(16-3-1)55-58-56(37-30-32-47-46-23-10-13-28-52(46)62-53(47)34-37)60-57(59-55)54-38(24-14-27-51(54)61-49-25-11-8-21-44(49)45-22-9-12-26-50(45)61)36-29-31-43-41-19-5-4-17-39(41)40-18-6-7-20-42(40)48(43)33-36/h1-34H/i8D,9D,11D,12D,21D,22D,25D,26D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole has a molecular weight of 815.04 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 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole is sourced from PubChem (CID 176849683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).