7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline

C36H22N4 — CID 174288450

About 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline

7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline (PubChem CID 174288450) has the molecular formula C36H22N4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline.

Molecular Properties

• Compound Name: 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline
• PubChem CID: 174288450
• Molecular Formula: C36H22N4
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.18
• IUPAC Name: 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline
• SMILES: c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4c3ccc3c5cnccc5ccc43)n2)cc1
• InChI: InChI=1S/C36H22N4/c1-2-8-25(9-3-1)34-38-35(27-14-13-23-7-4-5-10-26(23)21-27)40-36(39-34)32-12-6-11-28-29-16-15-24-19-20-37-22-33(24)31(29)18-17-30(28)32/h1-22H
• InChIKey: JAKYNRVWEVFUTH-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	8.88
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 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline?

The IUPAC name of 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline (CID 174288450) is 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline.

What is the SMILES notation for 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline?

The canonical SMILES for 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline is c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4c3ccc3c5cnccc5ccc43)n2)cc1.

What is the InChIKey of 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline?

The InChIKey is JAKYNRVWEVFUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4/c1-2-8-25(9-3-1)34-38-35(27-14-13-23-7-4-5-10-26(23)21-27)40-36(39-34)32-12-6-11-28-29-16-15-24-19-20-37-22-33(24)31(29)18-17-30(28)32/h1-22H.

What are the key properties of 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline?

7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline has a molecular weight of 510.60 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline is sourced from PubChem (CID 174288450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).