2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole

C57H36N4 — CID 138599750

About 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole

2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole (PubChem CID 138599750) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
• PubChem CID: 138599750
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5ccc6c7ccccc7c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7c6c5)cc43)cc2)cc1
• InChI: InChI=1S/C57H36N4/c1-4-15-37(16-5-1)38-27-31-43(32-28-38)61-52-26-13-12-23-47(52)48-34-30-42(36-53(48)61)41-29-33-46-44-21-10-11-22-45(44)49-24-14-25-50(54(49)51(46)35-41)57-59-55(39-17-6-2-7-18-39)58-56(60-57)40-19-8-3-9-20-40/h1-36H
• InChIKey: SGLMAPRHSVYDBE-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?

The IUPAC name of 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole (CID 138599750) is 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole.

What is the SMILES notation for 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?

The canonical SMILES for 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole is c1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5ccc6c7ccccc7c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7c6c5)cc43)cc2)cc1.

What is the InChIKey of 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?

The InChIKey is SGLMAPRHSVYDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-4-15-37(16-5-1)38-27-31-43(32-28-38)61-52-26-13-12-23-47(52)48-34-30-42(36-53(48)61)41-29-33-46-44-21-10-11-22-45(44)49-24-14-25-50(54(49)51(46)35-41)57-59-55(39-17-6-2-7-18-39)58-56(60-57)40-19-8-3-9-20-40/h1-36H.

What are the key properties of 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?

2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole has a molecular weight of 776.94 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 138599750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).