5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline

C42H26N4 — CID 174288208

About 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline

5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline (PubChem CID 174288208) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline.

Molecular Properties

• Compound Name: 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
• PubChem CID: 174288208
• Molecular Formula: C42H26N4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.22
• IUPAC Name: 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cc4ccccc4c4ccc5ccncc5c34)n2)cc1
• InChI: InChI=1S/C42H26N4/c1-2-10-30(11-3-1)40-44-41(31-19-17-28(18-20-31)34-16-8-13-27-9-4-6-14-33(27)34)46-42(45-40)37-25-32-12-5-7-15-35(32)36-22-21-29-23-24-43-26-38(29)39(36)37/h1-26H
• InChIKey: JFGSPENLBLUCSQ-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	10.55
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 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline?

The IUPAC name of 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline (CID 174288208) is 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline.

What is the SMILES notation for 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline?

The canonical SMILES for 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cc4ccccc4c4ccc5ccncc5c34)n2)cc1.

What is the InChIKey of 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline?

The InChIKey is JFGSPENLBLUCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-2-10-30(11-3-1)40-44-41(31-19-17-28(18-20-31)34-16-8-13-27-9-4-6-14-33(27)34)46-42(45-40)37-25-32-12-5-7-15-35(32)36-22-21-29-23-24-43-26-38(29)39(36)37/h1-26H.

What are the key properties of 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline?

5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline has a molecular weight of 586.70 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline is sourced from PubChem (CID 174288208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).