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

C57H34N4O — CID 162780704

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-2-yl]carbazole (PubChem CID 162780704) 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-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-2-yl]carbazole
• PubChem CID: 162780704
• 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-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3c(-c5ccc6c7ccccc7c7ccccc7c6c5)cccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H34N4O/c1-3-16-35(17-4-1)55-58-56(36-18-5-2-6-19-36)60-57(59-55)50-34-38(61-51-28-13-11-24-45(51)46-25-12-14-29-52(46)61)33-49-47-27-15-26-39(53(47)62-54(49)50)37-30-31-44-42-22-8-7-20-40(42)41-21-9-10-23-43(41)48(44)32-37/h1-34H/i1D,3D,4D,16D,17D
• InChIKey: YZOGGEUITIKFBT-DQWZHVRJSA-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-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-2-yl]carbazole?

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-2-yl]carbazole (CID 162780704) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-2-yl]carbazole.

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

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3c(-c5ccc6c7ccccc7c7ccccc7c6c5)cccc34)n2)c([2H])c1[2H].

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

The InChIKey is YZOGGEUITIKFBT-DQWZHVRJSA-N. The full InChI is InChI=1S/C57H34N4O/c1-3-16-35(17-4-1)55-58-56(36-18-5-2-6-19-36)60-57(59-55)50-34-38(61-51-28-13-11-24-45(51)46-25-12-14-29-52(46)61)33-49-47-27-15-26-39(53(47)62-54(49)50)37-30-31-44-42-22-8-7-20-40(42)41-21-9-10-23-43(41)48(44)32-37/h1-34H/i1D,3D,4D,16D,17D.

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-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-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-2-yl]carbazole is sourced from PubChem (CID 162780704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).