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

C57H35N5 — CID 159182727

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

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-triphenylen-2-ylindolo[3,2-c]carbazole (PubChem CID 159182727) has the molecular formula C57H35N5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-triphenylen-2-ylindolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-triphenylen-2-ylindolo[3,2-c]carbazole
• PubChem CID: 159182727
• Molecular Formula: C57H35N5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.29
• IUPAC Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-triphenylen-2-ylindolo[3,2-c]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c45)cc3)n2)cc1
• InChI: InChI=1S/C57H35N5/c1-3-15-36(16-4-1)55-58-56(37-17-5-2-6-18-37)60-57(59-55)38-27-29-39(30-28-38)61-51-26-14-12-24-48(51)53-52(61)34-33-47-46-23-11-13-25-50(46)62(54(47)53)40-31-32-45-43-21-8-7-19-41(43)42-20-9-10-22-44(42)49(45)35-40/h1-35H
• InChIKey: KLSXCUSWHLZVSM-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 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-triphenylen-2-ylindolo[3,2-c]carbazole?

The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-triphenylen-2-ylindolo[3,2-c]carbazole (CID 159182727) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-triphenylen-2-ylindolo[3,2-c]carbazole.

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

The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-triphenylen-2-ylindolo[3,2-c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c45)cc3)n2)cc1.

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

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

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

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-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 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-triphenylen-2-ylindolo[3,2-c]carbazole is sourced from PubChem (CID 159182727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).