6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline

C58H37N5 — CID 155158471

About 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 155158471) has the molecular formula C58H37N5 and a molecular weight of 803.97 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

• Compound Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
• PubChem CID: 155158471
• Molecular Formula: C58H37N5
• Molecular Weight: 803.97 g/mol
• Exact Mass: 803.30
• IUPAC Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4c(-c5ccccc5)n5nc(-c6cc7ccccc7c7ccccc67)c(-c6ccccc6)c5c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C58H37N5/c1-5-19-38(20-6-1)52-53(50-37-44-27-13-14-28-45(44)46-29-15-16-30-47(46)50)62-63-54(40-21-7-2-8-22-40)51(48-31-17-18-32-49(48)55(52)63)39-33-35-43(36-34-39)58-60-56(41-23-9-3-10-24-41)59-57(61-58)42-25-11-4-12-26-42/h1-37H
• InChIKey: HVWYFAIHCDLMCD-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.97
LogP ≤ 5	14.65
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 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline?

The IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 155158471) is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

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

The canonical SMILES for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4c(-c5ccccc5)n5nc(-c6cc7ccccc7c7ccccc67)c(-c6ccccc6)c5c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline?

The InChIKey is HVWYFAIHCDLMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N5/c1-5-19-38(20-6-1)52-53(50-37-44-27-13-14-28-45(44)46-29-15-16-30-47(46)50)62-63-54(40-21-7-2-8-22-40)51(48-31-17-18-32-49(48)55(52)63)39-33-35-43(36-34-39)58-60-56(41-23-9-3-10-24-41)59-57(61-58)42-25-11-4-12-26-42/h1-37H.

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

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 803.97 g/mol, XLogP of 14.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 155158471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).