9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole

C53H32N4O — CID 162780361

About 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole (PubChem CID 162780361) has the molecular formula C53H32N4O and a molecular weight of 745.90 g/mol. Its IUPAC name is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole
• PubChem CID: 162780361
• Molecular Formula: C53H32N4O
• Molecular Weight: 745.90 g/mol
• Exact Mass: 745.29
• IUPAC Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3cc(-c5ccccc5)ccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C53H32N4O/c1-3-15-33(16-4-1)35-27-28-43-44-31-37(57-47-25-13-11-23-41(47)42-24-12-14-26-48(42)57)32-46(50(44)58-49(43)30-35)53-55-51(34-17-5-2-6-18-34)54-52(56-53)45-29-36-19-7-8-20-38(36)39-21-9-10-22-40(39)45/h1-32H/i2D,5D,6D,17D,18D
• InChIKey: JYHXHPAZISNLBB-SBDUQGSVSA-N
• XLogP: 13.84
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.90
LogP ≤ 5	13.84
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-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole?

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole (CID 162780361) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole.

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

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3cc(-c5ccccc5)ccc34)n2)c([2H])c1[2H].

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

The InChIKey is JYHXHPAZISNLBB-SBDUQGSVSA-N. The full InChI is InChI=1S/C53H32N4O/c1-3-15-33(16-4-1)35-27-28-43-44-31-37(57-47-25-13-11-23-41(47)42-24-12-14-26-48(42)57)32-46(50(44)58-49(43)30-35)53-55-51(34-17-5-2-6-18-34)54-52(56-53)45-29-36-19-7-8-20-38(36)39-21-9-10-22-40(39)45/h1-32H/i2D,5D,6D,17D,18D.

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole has a molecular weight of 745.90 g/mol, XLogP of 13.84, 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-phenanthren-9-yl-1,3,5-triazin-2-yl]-7-phenyldibenzofuran-2-yl]carbazole is sourced from PubChem (CID 162780361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).