4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole

C52H33N5 — CID 170441247

About 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole

4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole (PubChem CID 170441247) has the molecular formula C52H33N5 and a molecular weight of 727.87 g/mol. Its IUPAC name is 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole.

Molecular Properties

• Compound Name: 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole
• PubChem CID: 170441247
• Molecular Formula: C52H33N5
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.27
• IUPAC Name: 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5c4c(-c4ccccc4)nn5-c4ccccc4)cc3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C52H33N5/c1-4-16-35(17-5-1)48-47-45(32-39-21-11-13-25-42(39)49(47)57(56-48)40-22-8-3-9-23-40)34-28-30-37(31-29-34)51-53-50(36-18-6-2-7-19-36)54-52(55-51)46-33-38-20-10-12-24-41(38)43-26-14-15-27-44(43)46/h1-33H
• InChIKey: JGIACNIWGVVUOL-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	13.01
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 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole?

The IUPAC name of 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole (CID 170441247) is 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole.

What is the SMILES notation for 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole?

The canonical SMILES for 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole is c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5c4c(-c4ccccc4)nn5-c4ccccc4)cc3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1.

What is the InChIKey of 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole?

The InChIKey is JGIACNIWGVVUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5/c1-4-16-35(17-5-1)48-47-45(32-39-21-11-13-25-42(39)49(47)57(56-48)40-22-8-3-9-23-40)34-28-30-37(31-29-34)51-53-50(36-18-6-2-7-19-36)54-52(55-51)46-33-38-20-10-12-24-41(38)43-26-14-15-27-44(43)46/h1-33H.

What are the key properties of 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole?

4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole has a molecular weight of 727.87 g/mol, XLogP of 13.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole is sourced from PubChem (CID 170441247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).