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

C57H36N4 — CID 129197250

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

9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(3-triphenylen-2-ylphenyl)carbazole (PubChem CID 129197250) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(3-triphenylen-2-ylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(3-triphenylen-2-ylphenyl)carbazole
• PubChem CID: 129197250
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(3-triphenylen-2-ylphenyl)carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)cc54)n3)cc2)cc1
• InChI: InChI=1S/C57H36N4/c1-3-14-37(15-4-1)38-26-28-40(29-27-38)56-58-55(39-16-5-2-6-17-39)59-57(60-56)61-53-25-12-11-24-50(53)51-33-31-44(36-54(51)61)42-19-13-18-41(34-42)43-30-32-49-47-22-8-7-20-45(47)46-21-9-10-23-48(46)52(49)35-43/h1-36H
• InChIKey: DRLPWHJHULCCGL-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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(3-triphenylen-2-ylphenyl)carbazole?

The IUPAC name of 9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(3-triphenylen-2-ylphenyl)carbazole (CID 129197250) is 9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(3-triphenylen-2-ylphenyl)carbazole.

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

The canonical SMILES for 9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(3-triphenylen-2-ylphenyl)carbazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)cc54)n3)cc2)cc1.

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

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

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

9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(3-triphenylen-2-ylphenyl)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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(3-triphenylen-2-ylphenyl)carbazole is sourced from PubChem (CID 129197250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).