9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole

C59H36N4O — CID 162780287

About 9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole

9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole (PubChem CID 162780287) has the molecular formula C59H36N4O and a molecular weight of 820.99 g/mol. Its IUPAC name is 9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
• PubChem CID: 162780287
• Molecular Formula: C59H36N4O
• Molecular Weight: 820.99 g/mol
• Exact Mass: 820.31
• IUPAC Name: 9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
• SMILES: [2H]c1c([2H])c(-c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1nc(-c2ccccc2)nc(-c2cc(-n3c4ccccc4c4ccccc43)cc3c2oc2cc(-c4ccccc4)ccc23)n1
• InChI: InChI=1S/C59H36N4O/c1-3-15-37(16-4-1)41-31-32-49-51-35-43(63-53-25-13-11-23-47(53)48-24-12-14-26-54(48)63)36-52(56(51)64-55(49)34-41)59-61-57(39-17-5-2-6-18-39)60-58(62-59)40-29-27-38(28-30-40)50-33-42-19-7-8-20-44(42)45-21-9-10-22-46(45)50/h1-36H/i27D,28D,29D,30D
• InChIKey: UFWHJXTWYUDWGQ-OCUCCEAMSA-N
• XLogP: 15.51
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.99
LogP ≤ 5	15.51
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-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole?

The IUPAC name of 9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole (CID 162780287) is 9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole.

What is the SMILES notation for 9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole?

The canonical SMILES for 9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole is [2H]c1c([2H])c(-c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1nc(-c2ccccc2)nc(-c2cc(-n3c4ccccc4c4ccccc43)cc3c2oc2cc(-c4ccccc4)ccc23)n1.

What is the InChIKey of 9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole?

The InChIKey is UFWHJXTWYUDWGQ-OCUCCEAMSA-N. The full InChI is InChI=1S/C59H36N4O/c1-3-15-37(16-4-1)41-31-32-49-51-35-43(63-53-25-13-11-23-47(53)48-24-12-14-26-54(48)63)36-52(56(51)64-55(49)34-41)59-61-57(39-17-5-2-6-18-39)60-58(62-59)40-29-27-38(28-30-40)50-33-42-19-7-8-20-44(42)45-21-9-10-22-46(45)50/h1-36H/i27D,28D,29D,30D.

What are the key properties of 9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole?

9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole has a molecular weight of 820.99 g/mol, XLogP of 15.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 162780287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).