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

C57H36N4 — CID 139366558

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

9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole (PubChem CID 139366558) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
• PubChem CID: 139366558
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c6ccccc6c6cc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)ccc6c45)n3)cc2)cc1
• InChI: InChI=1S/C57H36N4/c1-4-15-37(16-5-1)38-27-29-40(30-28-38)56-58-55(39-17-6-2-7-18-39)59-57(60-56)50-25-14-24-48-44-21-10-11-22-45(44)51-35-41(32-34-49(51)54(48)50)42-31-33-47-46-23-12-13-26-52(46)61(53(47)36-42)43-19-8-3-9-20-43/h1-36H
• InChIKey: VMZZMQFMXXFBHI-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 9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole?

The IUPAC name of 9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole (CID 139366558) is 9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole.

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

The canonical SMILES for 9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c6ccccc6c6cc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)ccc6c45)n3)cc2)cc1.

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

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

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

9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]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 9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole is sourced from PubChem (CID 139366558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).