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

C57H36N4 — CID 148701272

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

9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole (PubChem CID 148701272) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole
• PubChem CID: 148701272
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole
• SMILES: c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)ccc4c4ccccc4c3c2)cc1
• InChI: InChI=1S/C57H36N4/c1-4-15-37(16-5-1)41-28-32-54-52(35-41)49-25-12-13-26-53(49)61(54)44-29-31-48-50-34-42(27-30-47(50)45-23-10-11-24-46(45)51(48)36-44)40-21-14-22-43(33-40)57-59-55(38-17-6-2-7-18-38)58-56(60-57)39-19-8-3-9-20-39/h1-36H
• InChIKey: NVKHBUQWIZEXHT-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-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole?

The IUPAC name of 9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole (CID 148701272) is 9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole.

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

The canonical SMILES for 9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)ccc4c4ccccc4c3c2)cc1.

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

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

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

9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole 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-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole is sourced from PubChem (CID 148701272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).