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

C57H34N4O — CID 162780378

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole (PubChem CID 162780378) has the molecular formula C57H34N4O and a molecular weight of 795.96 g/mol. Its IUPAC name is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole
• PubChem CID: 162780378
• Molecular Formula: C57H34N4O
• Molecular Weight: 795.96 g/mol
• Exact Mass: 795.30
• IUPAC Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3cccc(-c5ccccc5)c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H34N4O/c1-3-16-35(17-4-1)39-26-15-29-52-53(39)48-33-38(61-50-27-13-11-24-45(50)46-25-12-14-28-51(46)61)34-49(54(48)62-52)57-59-55(36-18-5-2-6-19-36)58-56(60-57)37-30-31-44-42-22-8-7-20-40(42)41-21-9-10-23-43(41)47(44)32-37/h1-34H/i2D,5D,6D,18D,19D
• InChIKey: LWQVTDRCBBDJGR-GTHNAFMHSA-N
• XLogP: 15.00
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.96
LogP ≤ 5	15.00
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-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole?

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole (CID 162780378) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole.

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

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3cccc(-c5ccccc5)c34)n2)c([2H])c1[2H].

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

The InChIKey is LWQVTDRCBBDJGR-GTHNAFMHSA-N. The full InChI is InChI=1S/C57H34N4O/c1-3-16-35(17-4-1)39-26-15-29-52-53(39)48-33-38(61-50-27-13-11-24-45(50)46-25-12-14-28-51(46)61)34-49(54(48)62-52)57-59-55(36-18-5-2-6-19-36)58-56(60-57)37-30-31-44-42-22-8-7-20-40(42)41-21-9-10-23-43(41)47(44)32-37/h1-34H/i2D,5D,6D,18D,19D.

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole has a molecular weight of 795.96 g/mol, XLogP of 15.00, 5 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-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole is sourced from PubChem (CID 162780378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).