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

C57H36N4 — CID 138599849

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

3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole (PubChem CID 138599849) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
• PubChem CID: 138599849
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5c5cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c56)ccc43)cc2)cc1
• InChI: InChI=1S/C57H36N4/c1-4-15-37(16-5-1)38-27-31-43(32-28-38)61-52-26-13-12-23-46(52)51-36-42(30-34-53(51)61)41-29-33-48-50(35-41)45-22-11-10-21-44(45)47-24-14-25-49(54(47)48)57-59-55(39-17-6-2-7-18-39)58-56(60-57)40-19-8-3-9-20-40/h1-36H
• InChIKey: MUQPTEJTYHVWKI-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 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?

The IUPAC name of 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole (CID 138599849) is 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole.

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

The canonical SMILES for 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole is c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5c5cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c56)ccc43)cc2)cc1.

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

The InChIKey is MUQPTEJTYHVWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-4-15-37(16-5-1)38-27-31-43(32-28-38)61-52-26-13-12-23-46(52)51-36-42(30-34-53(51)61)41-29-33-48-50(35-41)45-22-11-10-21-44(45)47-24-14-25-49(54(47)48)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 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?

3-[5-(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 3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 138599849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).