9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole

C59H36N4O — CID 162780447

About 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole (PubChem CID 162780447) has the molecular formula C59H36N4O and a molecular weight of 821.99 g/mol. Its IUPAC name is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole
• PubChem CID: 162780447
• Molecular Formula: C59H36N4O
• Molecular Weight: 821.99 g/mol
• Exact Mass: 821.32
• IUPAC Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3cccc(-c5cccc(-c6ccccc6)c5)c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C59H36N4O/c1-3-15-37(16-4-1)40-20-13-21-41(33-40)47-25-14-28-54-55(47)50-35-44(63-52-26-11-9-23-48(52)49-24-10-12-27-53(49)63)36-51(56(50)64-54)59-61-57(39-18-5-2-6-19-39)60-58(62-59)43-31-32-46-42(34-43)30-29-38-17-7-8-22-45(38)46/h1-36H/i2D,5D,6D,18D,19D
• InChIKey: NSSPMBNCYAOFSR-GTHNAFMHSA-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	821.99
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-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole?

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole (CID 162780447) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole.

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

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3cccc(-c5cccc(-c6ccccc6)c5)c34)n2)c([2H])c1[2H].

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

The InChIKey is NSSPMBNCYAOFSR-GTHNAFMHSA-N. The full InChI is InChI=1S/C59H36N4O/c1-3-15-37(16-4-1)40-20-13-21-41(33-40)47-25-14-28-54-55(47)50-35-44(63-52-26-11-9-23-48(52)49-24-10-12-27-53(49)63)36-51(56(50)64-54)59-61-57(39-18-5-2-6-19-39)60-58(62-59)43-31-32-46-42(34-43)30-29-38-17-7-8-22-45(38)46/h1-36H/i2D,5D,6D,18D,19D.

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole has a molecular weight of 821.99 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-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 162780447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).