12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole

C57H35N5 — CID 170318147

About 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole

12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole (PubChem CID 170318147) has the molecular formula C57H35N5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole
• PubChem CID: 170318147
• Molecular Formula: C57H35N5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.29
• IUPAC Name: 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccc7c8ccccc8c8ccccc8c7c6)c54)n3)c2)cc1
• InChI: InChI=1S/C57H35N5/c1-3-16-36(17-4-1)38-20-15-21-39(34-38)56-58-55(37-18-5-2-6-19-37)59-57(60-56)62-50-28-13-11-26-46(50)47-32-33-52-53(54(47)62)48-27-12-14-29-51(48)61(52)40-30-31-45-43-24-8-7-22-41(43)42-23-9-10-25-44(42)49(45)35-40/h1-35H
• InChIKey: DANNXYLFUGTPIZ-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole (CID 170318147) is 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole.

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

The canonical SMILES for 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccc7c8ccccc8c8ccccc8c7c6)c54)n3)c2)cc1.

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

The InChIKey is DANNXYLFUGTPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5/c1-3-16-36(17-4-1)38-20-15-21-39(34-38)56-58-55(37-18-5-2-6-19-37)59-57(60-56)62-50-28-13-11-26-46(50)47-32-33-52-53(54(47)62)48-27-12-14-29-51(48)61(52)40-30-31-45-43-24-8-7-22-41(43)42-23-9-10-25-44(42)49(45)35-40/h1-35H.

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

12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole has a molecular weight of 789.94 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole is sourced from PubChem (CID 170318147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).